CAS RN: 34381-68-5
Acebutolol hydrochloride
Product Availability
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4 package records3 with current stock1 grade group
- Product code: LINA844138
34381-68-5 / N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride
Basic Information
CAS
34381-68-5
Multi CAS
Yes
Molecular Formula
C18H29CLN2O4
Molecular Weight
372.900000
Exact Mass
372.181585
InChI
InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H
InChIKey
KTUFKADDDORSSI-UHFFFAOYSA-N
Physical Properties
Melting Point
141-143 °C
Appearance
White or slightly off-white, crystalline powder
Crystals from anhydrous methanol-anhydrous diethyl ether
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
3
Molar refractivity
101.87
TPSA
87.66
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.79
Consensus LogP
2.68
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02
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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