CAS RN: 431947-34-1
TRANS,TRANS-4”-(2,3-DIFLUORO-4-METHOXY-PHENYL)-4-PROPYL-BICYCLOHEXYL
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS431947-34-1
- Purity/Analytical Methods: >99.0%
431947-34-1 / 2,3-difluoro-1-methoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
Basic Information
CAS
431947-34-1
Multi CAS
No
Molecular Formula
C22F2H32O
Molecular Weight
350.500000
Exact Mass
350.242122
InChI
InChI=1S/C22H32F2O/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(25-2)22(24)21(19)23/h13-18H,3-12H2,1-2H3
InChIKey
FRGPBGWMABUJNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
97.97
TPSA
9.23
LogP / Solubility
WLOGP
6.85
MLOGP
6.05
XLogP3
8.4
Consensus LogP
7.1
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
0.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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