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CAS 185207-90-3 [4(S)-[trans(trans)]]-1,3-Difluoro-2-[(1-methylheptyl)oxy]-5-(4′-propyl[1,1′-bicyclohexyl]-4-yl)benzene molecular structure lightbox
CAS RN: 185207-90-3

[4(S)-[trans(trans)]]-1,3-Difluoro-2-[(1-methylheptyl)oxy]-5-(4′-propyl[1,1′-bicyclohexyl]-4-yl)benzene

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250216 1g / 5g / 25g Out of stock 5-7 business days Inquiry
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Batchno.20250928 5g In stock Shanghai, Shenzhen Inquiry
  • Product code: starshine_CAS185207-90-3
  • Purity/Analytical Methods: >99.0%
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185207-90-3 / 1,3-difluoro-2-[(2S)-octan-2-yl]oxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene

Standard CAS: 185207-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185207-90-3
Multi CAS
No
Molecular Formula
C29H46F2O
Molecular Weight
448.700000
Exact Mass
448.351672
SMILES
CCCCCC[C@H](C)OC1=C(C=C(C=C1F)C2CCC(CC2)C3CCC(CC3)CCC)F
InChI
InChI=1S/C29H46F2O/c1-4-6-7-8-10-21(3)32-29-27(30)19-26(20-28(29)31)25-17-15-24(16-18-25)23-13-11-22(9-5-2)12-14-23/h19-25H,4-18H2,1-3H3/t21-,22?,23?,24?,25?/m0/s1
InChIKey
VDXVHNIYCHTFIC-LTHPYGAZSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
11
H-bond acceptors
1
Molar refractivity
130.26
TPSA
9.23

LogP / Solubility

WLOGP
9.58
MLOGP
8.46
XLogP3
11.7
Consensus LogP
9.91
Log S (ESOL)
-8.07
Class (ESOL)
Insoluble
Log S (Ali)
-10.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.85
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)
1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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