8050-09-7 / (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Basic Information
CAS
8050-09-7
Multi CAS
Yes
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
InChI
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChIKey
RSWGJHLUYNHPMX-ONCXSQPRSA-N
Physical Properties
Melting Point
343 to 345 °F (NTP, 1992)
Boiling Point
482 °F at 9 mmHg (NTP, 1992)
Physical Description
Yellowish resinous powder. (NTP, 1992)
Yellow solid; [Hawley] Colorless crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
89.54
TPSA
37.3
LogP / Solubility
WLOGP
5.21
MLOGP
4.59
XLogP3
4.8
Consensus LogP
4.87
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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)
-0.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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