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CAS 191723-64-5 H-HIS-AMC molecular structure lightbox
CAS RN: 191723-64-5

H-HIS-AMC

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  • Product code: starshine_CAS191723-64-5
  • Purity/Analytical Methods: >99.0%
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191723-64-5 / (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide

Standard CAS: 191723-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191723-64-5
Multi CAS
No
Molecular Formula
C16H16N4O3
Molecular Weight
312.320000
Exact Mass
312.122240
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC3=CN=CN3)N
InChI
InChI=1S/C16H16N4O3/c1-9-4-15(21)23-14-6-10(2-3-12(9)14)20-16(22)13(17)5-11-7-18-8-19-11/h2-4,6-8,13H,5,17H2,1H3,(H,18,19)(H,20,22)/t13-/m0/s1
InChIKey
YSUYDFDITKBMJW-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
86.12
TPSA
114.01

LogP / Solubility

WLOGP
1.33
MLOGP
1.19
XLogP3
0.3
Consensus LogP
0.94
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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