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CAS 2454249-03-5 1H-Indene-1-pentanol, octahydro-4-hydroxy-ε,7a-dimethyl-α,α-bis(trifluoromethyl)-, (εR,1R,3aR,4S,7aR)- molecular structure lightbox
CAS RN: 2454249-03-5

1H-Indene-1-pentanol, octahydro-4-hydroxy-ε,7a-dimethyl-α,α-bis(trifluoromethyl)-, (εR,1R,3aR,4S,7aR)-

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  • Product code: starshine_CAS2454249-03-5
  • Purity/Analytical Methods: >99.0%
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2454249-03-5 / (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

Standard CAS: 2454249-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2454249-03-5
Multi CAS
No
Molecular Formula
C18H28F6O2
Molecular Weight
390.400000
Exact Mass
390.199349
SMILES
C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2O)C
InChI
InChI=1S/C18H28F6O2/c1-11(5-3-10-16(26,17(19,20)21)18(22,23)24)12-7-8-13-14(25)6-4-9-15(12,13)2/h11-14,25-26H,3-10H2,1-2H3/t11-,12-,13+,14+,15-/m1/s1
InChIKey
JWHYYOQXWVGRFX-NIFZNCRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
84.25
TPSA
40.46

LogP / Solubility

WLOGP
5.23
MLOGP
4.62
XLogP3
6
Consensus LogP
5.28
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.14
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
Yes
Log Kp (skin permeation)
-1.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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