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CAS 127785-64-2 Basifungin molecular structure lightbox
CAS RN: 127785-64-2

Basifungin

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Batchno.20250324 1mg / 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
  • Product code: starshine_CAS127785-64-2
  • Purity/Analytical Methods: >99.0%
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127785-64-2 / (3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

Standard CAS: 127785-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127785-64-2
Multi CAS
No
Molecular Formula
C60H92N8O11
Molecular Weight
1101.400000
Exact Mass
1100.688556
SMILES
CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)[C@H](C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C
InChI
InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
InChIKey
RLMLFADXHJLPSQ-QKCBWMAHSA-N

Computed Properties

Structural Parameters

Heavy atom count
79
Aromatic heavy atom count
12
Fraction Csp3
0.65
Rotatable bonds
13
H-bond acceptors
11
H-bond donors
4
Molar refractivity
301.27
TPSA
235.38

LogP / Solubility

WLOGP
4.37
MLOGP
3.96
XLogP3
8.5
Consensus LogP
5.61
Log S (ESOL)
-8.68
Class (ESOL)
Insoluble
Log S (Ali)
-11.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.33

Drug-likeness / Medicinal Chemistry

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

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