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CAS 1449-05-4 18alpha-Glycyrrhetinic acid molecular structure lightbox
CAS RN: 1449-05-4

18alpha-Glycyrrhetinic acid

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  • Product code: starshine_CAS1449-05-4
  • Purity/Analytical Methods: >99.0%
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1449-05-4 / (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

Standard CAS: 1449-05-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1449-05-4
Multi CAS
No
Molecular Formula
C30H46O4
Molecular Weight
470.700000
Exact Mass
470.339610
SMILES
C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O
InChI
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1
InChIKey
MPDGHEJMBKOTSU-PMTKVOBESA-N

Physical Properties

Melting Point
330 - 335 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
133.07
TPSA
74.6

LogP / Solubility

WLOGP
6.41
MLOGP
5.68
XLogP3
6.4
Consensus LogP
6.16
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-8.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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