CAS RN: 618-68-8
A-BENZYLHYDROCINNAMIC ACID
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS618-68-8
- Purity/Analytical Methods: >99.0%
618-68-8 / 2-benzyl-3-phenylpropanoic acid
Basic Information
CAS
618-68-8
Multi CAS
No
Molecular Formula
C16H16O2
Molecular Weight
240.300000
Exact Mass
240.115030
InChI
InChI=1S/C16H16O2/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,17,18)
InChIKey
RBLAOGBEJPHFHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
71.42
TPSA
37.3
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3.7
Consensus LogP
3.22
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
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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1-[3-(TRIFLUOROMETHYL)PHENYL]PROPANOL-1
- CAS RN: 618-97-3
- Product Code: starshine_CAS618-97-3
- Purity/Analytical method: >99.0%
-
![CAS 618-97-3 1-[3-(TRIFLUOROMETHYL)PHENYL]PROPANOL-1 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/618-97-3.gif)
