CAS RN: 614-29-9
1,2-diphenylethanol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS614-29-9
- Purity/Analytical Methods: >99.0%
614-29-9 / 1,2-diphenylethanol
Basic Information
CAS
614-29-9
Multi CAS
No
Molecular Formula
C14H14O
Molecular Weight
198.260000
Exact Mass
198.104465
InChI
InChI=1S/C14H14O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14-15H,11H2
InChIKey
GBGXVCNOKWAMIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.55
TPSA
20.23
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
3
Consensus LogP
2.86
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
