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CAS 63968-82-1 Kassinin molecular structure lightbox
CAS RN: 63968-82-1

Kassinin

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Batchno.20250331 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS63968-82-1
  • Purity/Analytical Methods: >99.0%
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63968-82-1 / 3-amino-4-[[1-[2-[[6-amino-1-[[1-[[1-[[5-amino-1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 63968-82-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63968-82-1
Multi CAS
Yes
Molecular Formula
C59H95N15O18S
Molecular Weight
1334.500000
Exact Mass
1333.670022
InChI
InChI=1S/C59H95N15O18S/c1-30(2)24-38(53(86)66-35(49(63)82)20-23-93-7)65-44(77)28-64-58(91)47(31(3)4)72-55(88)39(25-33-14-9-8-10-15-33)69-52(85)37(18-19-43(62)76)67-54(87)40(27-46(80)81)70-56(89)41(29-75)71-51(84)36(16-11-12-21-60)68-57(90)42-17-13-22-74(42)59(92)48(32(5)6)73-50(83)34(61)26-45(78)79/h8-10,14-15,30-32,34-42,47-48,75H,11-13,16-29,60-61H2,1-7H3,(H2,62,76)(H2,63,82)(H,64,91)(H,65,77)(H,66,86)(H,67,87)(H,68,90)(H,69,85)(H,70,89)(H,71,84)(H,72,88)(H,73,83)(H,78,79)(H,80,81)
InChIKey
NXTPETCPVNEEOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
93
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
43
H-bond acceptors
19
H-bond donors
17
Molar refractivity
337.49
TPSA
544.36

LogP / Solubility

WLOGP
-5.04
MLOGP
-4.3
XLogP3
-7.5
Consensus LogP
-5.61
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.31
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)
-14.44

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
9.5

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