CAS RN: 32780-64-6
Labetalol hydrochloride
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6 package records5 with current stock1 grade group
- Product code: LINL844139
32780-64-6 / 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride
Basic Information
CAS
32780-64-6
Multi CAS
Yes
Molecular Formula
C19H25CLN2O3
Molecular Weight
364.900000
Exact Mass
364.155370
InChI
InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H
InChIKey
WQVZLXWQESQGIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
101.06
TPSA
95.58
LogP / Solubility
WLOGP
2.56
MLOGP
2.27
XLogP3
2.56
Consensus LogP
2.46
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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
Yes
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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