CAS RN: 6832-60-6
Imbricatoloic acid
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS6832-60-6
- Purity/Analytical Methods: >99.0%
6832-60-6 / 5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Basic Information
CAS
6832-60-6
Multi CAS
Yes
Molecular Formula
C20H34O3
Molecular Weight
322.500000
Exact Mass
322.250795
InChI
InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16-,17+,19+,20-/m0/s1
InChIKey
NSRKLZRKJJQJLD-BEUFEYIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.85
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
93.16
TPSA
57.53
LogP / Solubility
WLOGP
4.65
MLOGP
4.11
XLogP3
4.9
Consensus LogP
4.55
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble
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)
-1.39
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
5
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