CAS RN: 81264-00-8
ent-6,9-Dihydroxy-15-oxo-16-kauren-19-oic acid
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS81264-00-8
- Purity/Analytical Methods: >99.0%
81264-00-8 / (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Basic Information
CAS
81264-00-8
Multi CAS
Yes
Molecular Formula
C20H28O5
Molecular Weight
348.400000
Exact Mass
348.193674
InChI
InChI=1S/C20H28O5/c1-11-12-5-8-20(25)18(3)7-4-6-17(2,16(23)24)14(18)13(21)10-19(20,9-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,17+,18+,19+,20+/m0/s1
InChIKey
UTVJJCFYCUPKOU-OHBBHMHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
90.69
TPSA
94.83
LogP / Solubility
WLOGP
2.3
MLOGP
2.05
XLogP3
1.6
Consensus LogP
1.98
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly 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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
9.5
Customers Also Viewed
-
-
-
-
-
Phenoxodiol
- CAS RN: 81267-65-4
- Product Code: starshine_CAS81267-65-4
- Purity/Analytical method: >99.0%
-
