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CAS 22338-69-8 grandifloric acid molecular structure lightbox
CAS RN: 22338-69-8

grandifloric acid

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Batchno.20260529 5mg Out of stock Inquiry
  • Product code: starshine_CAS22338-69-8
  • Purity/Analytical Methods: >99.0%
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22338-69-8 / (1R,4S,5R,9S,10S,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Standard CAS: 22338-69-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22338-69-8
Multi CAS
No
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)C(=O)O
InChI
InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20-/m1/s1
InChIKey
GVGJRXSJJHLPGZ-DZAVYMGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.84
TPSA
57.53

LogP / Solubility

WLOGP
4.01
MLOGP
3.54
XLogP3
3.9
Consensus LogP
3.82
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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