CAS RN: 2113650-04-5
BMS-1001
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9 package records9 with current stock2 grade groups
- Product code: starshine_CAS2113650-04-5
- Purity/Analytical Methods: >99.0%
2113650-04-5 / (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;hydrochloride
Basic Information
CAS
2113650-04-5
Multi CAS
No
Molecular Formula
C35H35ClN2O7
Molecular Weight
631.100000
Exact Mass
630.213279
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.Cl
InChI
InChI=1S/C35H34N2O7.ClH/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);1H/t30-;/m1./s1
InChIKey
VKDUZONDVBDCAX-VNUFCWELSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
3
Molar refractivity
171.2
TPSA
130.27
LogP / Solubility
WLOGP
5.73
MLOGP
5.09
XLogP3
5.73
Consensus LogP
5.52
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-8.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.96
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)
-2.5
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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