CAS RN: 477313-09-0
(+/-)-AC 7954 HYDROCHLORIDE
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS477313-09-0
- Purity/Analytical Methods: >99.0%
477313-09-0 / 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-4H-isochromen-1-one;hydrochloride
Basic Information
CAS
477313-09-0
Multi CAS
Yes
Molecular Formula
C19H21CL2NO2
Molecular Weight
366.300000
Exact Mass
365.094934
InChI
InChI=1S/C19H20ClNO2.ClH/c1-21(2)12-11-19(15-7-9-16(20)10-8-15)13-14-5-3-4-6-17(14)18(22)23-19;/h3-10H,11-13H2,1-2H3;1H
InChIKey
AJPGLOWFIBOGMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.11
TPSA
29.54
LogP / Solubility
WLOGP
4.32
MLOGP
3.82
XLogP3
4.32
Consensus LogP
4.15
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.89
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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