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CAS 136112-75-9 Przewalskinic acid A molecular structure lightbox
CAS RN: 136112-75-9

Przewalskinic acid A

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  • Product code: starshine_CAS136112-75-9
  • Purity/Analytical Methods: >99.0%
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136112-75-9 / (2R,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

Standard CAS: 136112-75-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136112-75-9
Multi CAS
No
Molecular Formula
C18H14O8
Molecular Weight
358.300000
Exact Mass
358.068867
SMILES
C1=CC(=C(C=C1[C@H]2[C@@H](C3=C(C=CC(=C3O2)O)/C=C/C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16+/m1/s1
InChIKey
GJHXGOBGPWPCCK-DBLORFJXSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
5
Molar refractivity
88.29
TPSA
144.52

LogP / Solubility

WLOGP
2.2
MLOGP
1.96
XLogP3
1.6
Consensus LogP
1.92
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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