CAS RN: 548-66-3
DROFENINE HYDROCHLORIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS548-66-3
- Purity/Analytical Methods: >99.0%
548-66-3 / 2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate;hydrochloride
Basic Information
CAS
548-66-3
Multi CAS
Yes
Molecular Formula
C20H32CLNO2
Molecular Weight
353.900000
Exact Mass
353.212157
InChI
InChI=1S/C20H31NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3;1H
InChIKey
WIELVDXKOYPANK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.75
TPSA
29.54
LogP / Solubility
WLOGP
4.66
MLOGP
4.12
XLogP3
4.66
Consensus LogP
4.48
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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