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CAS 1443448-82-5 SEMBL molecular structure lightbox
CAS RN: 1443448-82-5

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  • Product code: starshine_CAS1443448-82-5
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1443448-82-5 / 2-hydroxy-N-[(3S)-4-methylidene-5-oxooxolan-3-yl]benzamide

Standard CAS: 1443448-82-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1443448-82-5
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
C=C1[C@@H](COC1=O)NC(=O)C2=CC=CC=C2O
InChI
InChI=1S/C12H11NO4/c1-7-9(6-17-12(7)16)13-11(15)8-4-2-3-5-10(8)14/h2-5,9,14H,1,6H2,(H,13,15)/t9-/m1/s1
InChIKey
SBEBFCLNXGMFOQ-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.46
TPSA
75.63

LogP / Solubility

WLOGP
0.6
MLOGP
0.54
XLogP3
1.5
Consensus LogP
0.88
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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