CAS RN: 337367-02-9
4-CYANO-3,5-DIFLUOROPHENYL 4-BUTYL-BENZOATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS337367-02-9
- Purity/Analytical Methods: >99.0%
337367-02-9 / (4-cyano-3,5-difluorophenyl) 4-butylbenzoate
Basic Information
CAS
337367-02-9
Multi CAS
Yes
Molecular Formula
C18F2H15NO2
Molecular Weight
315.300000
Exact Mass
315.107085
InChI
InChI=1S/C18H15F2NO2/c1-2-3-4-12-5-7-13(8-6-12)18(22)23-14-9-16(19)15(11-21)17(20)10-14/h5-10H,2-4H2,1H3
InChIKey
RKFGAIDQESUWRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
81.09
TPSA
50.09
LogP / Solubility
WLOGP
4.4
MLOGP
3.88
XLogP3
5.1
Consensus LogP
4.46
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
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
2.5
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