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CAS 163005-08-1 4-(TRANS-4-PROPYLCYCLOHEXYL)-2-FLUORO-4”-METHYLBIPHENYL molecular structure lightbox
CAS RN: 163005-08-1

4-(TRANS-4-PROPYLCYCLOHEXYL)-2-FLUORO-4”-METHYLBIPHENYL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250620 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS163005-08-1
  • Purity/Analytical Methods: >99.0%
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163005-08-1 / 2-fluoro-1-(4-methylphenyl)-4-(4-propylcyclohexyl)benzene

Standard CAS: 163005-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163005-08-1
Multi CAS
No
Molecular Formula
C22H27F
Molecular Weight
310.400000
Exact Mass
310.209679
SMILES
CCCC1CCC(CC1)C2=CC(=C(C=C2)C3=CC=C(C=C3)C)F
InChI
InChI=1S/C22H27F/c1-3-4-17-7-11-18(12-8-17)20-13-14-21(22(23)15-20)19-9-5-16(2)6-10-19/h5-6,9-10,13-15,17-18H,3-4,7-8,11-12H2,1-2H3
InChIKey
RGJRWCHGEIINRW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
96.18
TPSA
0.0000

LogP / Solubility

WLOGP
6.88
MLOGP
6.06
XLogP3
7.9
Consensus LogP
6.95
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.27

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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