CAS RN: 29647-82-3
3-Chlorophenyldiphenylmethanol
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS29647-82-3
- Purity/Analytical Methods: >99.0%
29647-82-3 / (3-chlorophenyl)-diphenylmethanol
Basic Information
CAS
29647-82-3
Multi CAS
Yes
Molecular Formula
C19H15CLO
Molecular Weight
294.800000
Exact Mass
294.081143
InChI
InChI=1S/C19H15ClO/c20-18-13-7-12-17(14-18)19(21,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,21H
InChIKey
SYRDONZIYFYBHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
86.44
TPSA
20.23
LogP / Solubility
WLOGP
4.62
MLOGP
4.08
XLogP3
5.2
Consensus LogP
4.63
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
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)
-1.23
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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