CAS RN: 147-20-6
diphenylpyraline
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS147-20-6
- Purity/Analytical Methods: >99.0%
147-20-6 / 4-benzhydryloxy-1-methylpiperidine
Basic Information
CAS
147-20-6
Multi CAS
No
Molecular Formula
C19H23NO
Molecular Weight
281.400000
Exact Mass
281.177964
SMILES
CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3
InChIKey
OWQUZNMMYNAXSL-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
86.33
TPSA
12.47
LogP / Solubility
WLOGP
3.89
MLOGP
3.43
XLogP3
3.9
Consensus LogP
3.74
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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