CAS RN: 1174388-31-8
β-chamigrenic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1174388-31-8
- Purity/Analytical Methods: >99.0%
1174388-31-8 / 5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-carboxylic acid
(Rac)-|A-Chamigrenic acid | beta-Chamigrenic acid | | cent-CHAMIGRENIC ACID
Basic Information
CAS
1174388-31-8
Multi CAS
Yes
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
CC1(CCCC(=C)C12CCC(=CC2)C(=O)O)C
InChI
InChI=1S/C15H22O2/c1-11-5-4-8-14(2,3)15(11)9-6-12(7-10-15)13(16)17/h6H,1,4-5,7-10H2,2-3H3,(H,16,17)
InChIKey
TYVCBWCQQAMFRG-UHFFFAOYSA-N
Synonyms
(Rac)-|A-Chamigrenic acid
beta-Chamigrenic acid
| cent-CHAMIGRENIC ACID
?-CHAmigrenic acid
(Rac)-??-Chamigrenic acid
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.77
TPSA
37.3
LogP / Solubility
WLOGP
3.93
MLOGP
3.47
XLogP3
4
Consensus LogP
3.8
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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