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CAS 2113650-03-4 BMS-1001 molecular structure lightbox
CAS RN: 2113650-03-4

BMS-1001

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2113650-03-4
  • Purity/Analytical Methods: >99.0%
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2113650-03-4 / (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid

Standard CAS: 2113650-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2113650-03-4
Multi CAS
No
Molecular Formula
C35H34N2O7
Molecular Weight
594.700000
Exact Mass
594.236601
SMILES
CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CN[C@H](CO)C(=O)O
InChI
InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1
InChIKey
UWNXGZKSIKQKAH-SSEXGKCCSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
3
Molar refractivity
163.95
TPSA
130.27

LogP / Solubility

WLOGP
5.31
MLOGP
4.72
XLogP3
2.7
Consensus LogP
4.24
Log S (ESOL)
-6.48
Class (ESOL)
Insoluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5

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