CAS RN: 90525-56-7
4-CYANO-3-FLUOROPHENYL TRANS-4-ETHYLCYCLOHEXANECARBOXYLATE
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS90525-56-7
- Purity/Analytical Methods: >99.0%
90525-56-7 / (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
Basic Information
CAS
90525-56-7
Multi CAS
Yes
Molecular Formula
C16FH18NO2
Molecular Weight
275.320000
Exact Mass
275.132157
InChI
InChI=1S/C16H18FNO2/c1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14/h7-9,11-12H,2-6H2,1H3
InChIKey
XKPXEPFCVKWEML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
72.49
TPSA
50.09
LogP / Solubility
WLOGP
3.82
MLOGP
3.37
XLogP3
4.4
Consensus LogP
3.86
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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