CAS RN: 137528-87-1
3,5-difluoro-4′-propylbihenyl
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS137528-87-1
- Purity/Analytical Methods: >99.0%
137528-87-1 / 1,3-difluoro-5-(4-propylphenyl)benzene
Basic Information
CAS
137528-87-1
Multi CAS
No
Molecular Formula
C15H14F2
Molecular Weight
232.270000
Exact Mass
232.106357
SMILES
CCCC1=CC=C(C=C1)C2=CC(=CC(=C2)F)F
InChI
InChI=1S/C15H14F2/c1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13/h4-10H,2-3H2,1H3
InChIKey
MSYHVNATNGNOOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
65.79
TPSA
0.0000
LogP / Solubility
WLOGP
4.58
MLOGP
4.04
XLogP3
5.1
Consensus LogP
4.57
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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