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CAS 23725-05-5 Chebulic Acid molecular structure lightbox
CAS RN: 23725-05-5

Chebulic Acid

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2 package records0 with current stock1 grade group
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  • Product code: starshine_CAS23725-05-5
  • Purity/Analytical Methods: >99.0%
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23725-05-5 / 2-(3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl)butanedioic acid

Standard CAS: 23725-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23725-05-5
Multi CAS
No
Molecular Formula
C14H12O11
Molecular Weight
356.240000
Exact Mass
356.037961
SMILES
C1=C2C(=C(C(=C1O)O)O)C(C(OC2=O)C(=O)O)C(CC(=O)O)C(=O)O
InChI
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)
InChIKey
COZMWVAACFYLBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
6
Molar refractivity
74.4
TPSA
198.89

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.26
XLogP3
-0.8
Consensus LogP
-0.46
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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