CAS RN: 36894-69-6
2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamide
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2 package records2 with current stock1 grade group
- Product code: LINH843826
36894-69-6 / 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
Basic Information
CAS
36894-69-6
Multi CAS
Yes
Molecular Formula
C19H24N2O3
Molecular Weight
328.400000
Exact Mass
328.178693
InChI
InChI=1S/C19H24N2O3/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)
InChIKey
SGUAFYQXFOLMHL-UHFFFAOYSA-N
Physical Properties
Melting Point
195 - 196 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
93.81
TPSA
95.58
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
3.1
Consensus LogP
2.38
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.53
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
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
