CAS RN: 157341-41-8
DMP 777
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS157341-41-8
- Purity/Analytical Methods: >99.0%
157341-41-8 / (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
Basic Information
CAS
157341-41-8
Multi CAS
No
Molecular Formula
C31H40N4O6
Molecular Weight
564.700000
Exact Mass
564.294785
SMILES
CCC[C@H](C1=CC2=C(C=C1)OCO2)NC(=O)N3[C@H](C(C3=O)(CC)CC)OC4=CC=C(C=C4)C(=O)N5CCN(CC5)C
InChI
InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
InChIKey
ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
152.87
TPSA
100.65
LogP / Solubility
WLOGP
4.41
MLOGP
3.92
XLogP3
4.9
Consensus LogP
4.41
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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