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CAS 80173-27-9 H-CYS(BZL)-AMC molecular structure lightbox
CAS RN: 80173-27-9

H-CYS(BZL)-AMC

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  • Product code: starshine_CAS80173-27-9
  • Purity/Analytical Methods: >99.0%
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80173-27-9 / (2S)-2-amino-3-benzylsulfanyl-N-(4-methyl-2-oxochromen-7-yl)propanamide

Standard CAS: 80173-27-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80173-27-9
Multi CAS
Yes
Molecular Formula
C20H20N2O3S
Molecular Weight
368.500000
Exact Mass
368.119464
InChI
InChI=1S/C20H20N2O3S/c1-13-9-19(23)25-18-10-15(7-8-16(13)18)22-20(24)17(21)12-26-11-14-5-3-2-4-6-14/h2-10,17H,11-12,21H2,1H3,(H,22,24)/t17-/m1/s1
InChIKey
WSBODWFAIQZWSU-QGZVFWFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
106.43
TPSA
85.33

LogP / Solubility

WLOGP
3.3
MLOGP
2.92
XLogP3
2.7
Consensus LogP
2.97
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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