CAS RN: 3685-84-5
Meclofenoxate Hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTM2460
- Purity/Analytical Methods: >98.0%(T)
3685-84-5 / 2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate;hydrochloride
Basic Information
CAS
3685-84-5
Multi CAS
Yes
Molecular Formula
C12H17CL2NO3
Molecular Weight
294.170000
Exact Mass
293.058549
InChI
InChI=1S/C12H16ClNO3.ClH/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11;/h3-6H,7-9H2,1-2H3;1H
InChIKey
FIVHOHCAXWQPGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.71
TPSA
38.77
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
