CAS RN: 2667-89-2
Bisbentiamine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2667-89-2
- Purity/Analytical Methods: >99.0%
2667-89-2 / [4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate
Basic Information
CAS
2667-89-2
Multi CAS
No
Molecular Formula
C38H42N8O6S2
Molecular Weight
770.900000
Exact Mass
770.266873
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SSC(=C(C)N(CC3=CN=C(N=C3N)C)C=O)CCOC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
InChIKey
IWXAZSAGYJHXPX-BCEWYCLDSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
19
H-bond acceptors
14
H-bond donors
2
Molar refractivity
208.84
TPSA
196.82
LogP / Solubility
WLOGP
6
MLOGP
5.35
XLogP3
4
Consensus LogP
5.12
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-10.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16
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
4.5
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