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CAS 514-62-5 3-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)- molecular structure lightbox
CAS RN: 514-62-5

3-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)-

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  • Product code: starshine_CAS514-62-5
  • Purity/Analytical Methods: >99.0%
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514-62-5 / (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

Standard CAS: 514-62-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
514-62-5
Multi CAS
Yes
Molecular Formula
C20H30O
Molecular Weight
286.500000
Exact Mass
286.229666
InChI
InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
InChIKey
ZRVDANDJSTYELM-FXAWDEMLSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
88.99
TPSA
20.23

LogP / Solubility

WLOGP
5.55
MLOGP
4.89
XLogP3
6.7
Consensus LogP
5.71
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

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)
-0.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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