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CAS 232931-57-6 BN-2629 molecular structure lightbox
CAS RN: 232931-57-6

BN-2629

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  • Product code: starshine_CAS232931-57-6
  • Purity/Analytical Methods: >99.0%
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232931-57-6 / (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

Standard CAS: 232931-57-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
232931-57-6
Multi CAS
No
Molecular Formula
C31H32N4O6
Molecular Weight
556.600000
Exact Mass
556.232185
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CC(=C)C[C@H]3C=N2)OCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CC(=C)CN6C5=O)OC
InChI
InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1
InChIKey
RWZVMMQNDHPRQD-SFTDATJTSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
155.06
TPSA
102.26

LogP / Solubility

WLOGP
4.52
MLOGP
4.02
XLogP3
1.9
Consensus LogP
3.48
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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