CAS RN: 130466-20-5
ent-11alpha-Hydroxyabieta-8(14),13(15)-dien-16,12alpha-olide
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS130466-20-5
- Purity/Analytical Methods: >99.0%
130466-20-5 / (4aR,10aS,11R,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
Basic Information
CAS
130466-20-5
Multi CAS
No
Molecular Formula
C20H28O3
Molecular Weight
316.400000
Exact Mass
316.203845
SMILES
CC1=C2C=C3CC[C@H]4[C@]([C@@H]3[C@H]([C@H]2OC1=O)O)(CCCC4(C)C)C
InChI
InChI=1S/C20H28O3/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)15(12)16(21)17(13)23-18(11)22/h10,14-17,21H,5-9H2,1-4H3/t14-,15+,16-,17+,20-/m1/s1
InChIKey
APBWFLZKYHYLIC-QOSLBHJFSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.75
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.62
TPSA
46.53
LogP / Solubility
WLOGP
3.77
MLOGP
3.33
XLogP3
3.8
Consensus LogP
3.63
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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