CAS RN: 972-02-1
Difenidol
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS972-02-1
- Purity/Analytical Methods: >99.0%
972-02-1 / 1,1-diphenyl-4-piperidin-1-ylbutan-1-ol
Basic Information
CAS
972-02-1
Multi CAS
Yes
Molecular Formula
C21H27NO
Molecular Weight
309.400000
Exact Mass
309.209264
InChI
InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
InChIKey
OGAKLTJNUQRZJU-UHFFFAOYSA-N
Physical Properties
Melting Point
212-214
104-105 °C
Physical Description
Solid
Appearance
NEEDLES FROM PETROLEUM ETHER
WHITE CRYSTALLINE POWDER
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
95.41
TPSA
23.47
LogP / Solubility
WLOGP
4.19
MLOGP
3.7
XLogP3
4.2
Consensus LogP
4.03
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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