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CAS 1264-72-8 Colistin sulfate salt, 19,000 U/mg molecular structure lightbox
CAS RN: 1264-72-8

Colistin sulfate salt, 19,000 U/mg

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Batchno.20260126 100mg / 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Chongqing, Hebei, Guangdong Inquiry
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  • Product code: LINC805491
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1264-72-8 / N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide;N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid

Standard CAS: 1264-72-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1264-72-8
Multi CAS
No
Molecular Formula
C105H206N32O32S2
Molecular Weight
2493.100000
Exact Mass
2492.495090
SMILES
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O)[C@@H](C)O.C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC(C)C)CCN)NC(=O)[C@H](CCN)NC[C@@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O.OS(=O)(=O)O.OS(=O)(=O)O
InChI
InChI=1S/C53H102N16O12.C52H100N16O12.2H2O4S/c1-9-31(6)12-10-11-13-43(72)61-35(15-21-55)46(74)68-42(32(7)70)28-60-34(14-20-54)45(73)65-39-19-25-59-53(81)44(33(8)71)69-50(78)38(18-24-58)63-47(75)36(16-22-56)64-51(79)40(26-29(2)3)67-52(80)41(27-30(4)5)66-48(76)37(17-23-57)62-49(39)77;1-28(2)11-9-10-12-42(71)60-34(14-20-54)45(73)67-41(31(7)69)27-59-33(13-19-53)44(72)64-38-18-24-58-52(80)43(32(8)70)68-49(77)37(17-23-57)62-46(74)35(15-21-55)63-50(78)39(25-29(3)4)66-51(79)40(26-30(5)6)65-47(75)36(16-22-56)61-48(38)76;2*1-5(2,3)4/h29-42,44,60,70-71H,9-28,54-58H2,1-8H3,(H,59,81)(H,61,72)(H,62,77)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,80)(H,68,74)(H,69,78);28-41,43,59,69-70H,9-27,53-57H2,1-8H3,(H,58,80)(H,60,71)(H,61,76)(H,62,74)(H,63,78)(H,64,72)(H,65,75)(H,66,79)(H,67,73)(H,68,77);2*(H2,1,2,3,4)/t31?,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,44+;31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,41+,43+;;/m11../s1
InChIKey
ZESIAEVDVPWEKB-ORCFLVBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
171
Fraction Csp3
0.81
Rotatable bonds
59
H-bond acceptors
40
H-bond donors
40
Molar refractivity
634.43
TPSA
1096.38

LogP / Solubility

WLOGP
-11.63
MLOGP
-9.96
XLogP3
-11.63
Consensus LogP
-11.07
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-11.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-26.19

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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