CAS RN: 492-70-6
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS492-70-6
- Purity/Analytical Methods: >99.0%
492-70-6 / 1,2-diphenylethane-1,2-diol
Basic Information
CAS
492-70-6
Multi CAS
Yes
Molecular Formula
C14H14O2
Molecular Weight
214.260000
Exact Mass
214.099380
InChI
InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H
InChIKey
IHPDTPWNFBQHEB-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.8
TPSA
40.46
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
1.6
Consensus LogP
2.07
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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