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CAS 155205-64-4 7α,15-Dihydroxydehydroabietic acid molecular structure lightbox
CAS RN: 155205-64-4

7α,15-Dihydroxydehydroabietic acid

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  • Product code: starshine_CAS155205-64-4
  • Purity/Analytical Methods: >99.0%
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155205-64-4 / (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Standard CAS: 155205-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155205-64-4
Multi CAS
No
Molecular Formula
C20H28O4
Molecular Weight
332.400000
Exact Mass
332.198759
SMILES
C[C@]12CCC[C@@]([C@@H]1C[C@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O
InChI
InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16-,19-,20-/m1/s1
InChIKey
ALGYTGOYQATWBA-XNFNUYLZSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
91.7
TPSA
77.76

LogP / Solubility

WLOGP
3.5
MLOGP
3.1
XLogP3
2.9
Consensus LogP
3.17
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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