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CAS 20528-70-5 Liquiridiolic acid molecular structure lightbox
CAS RN: 20528-70-5

Liquiridiolic acid

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Batchno.20260312 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20528-70-5
  • Purity/Analytical Methods: >99.0%
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20528-70-5 / (2S,3R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Standard CAS: 20528-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20528-70-5
Multi CAS
No
Molecular Formula
C30H48O5
Molecular Weight
488.700000
Exact Mass
488.350175
SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C
InChI
InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,25-,26-,27-,28+,29+,30+/m0/s1
InChIKey
ZXWLSOQCDSAYHO-RBGQDQRBSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
135.48
TPSA
97.99

LogP / Solubility

WLOGP
5.18
MLOGP
4.59
XLogP3
6.2
Consensus LogP
5.32
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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