CAS RN: 29194-04-5
2-(benzyl(methyl)amino)-1-phenylethanol
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS29194-04-5
- Purity/Analytical Methods: >99.0%
29194-04-5 / 2-[benzyl(methyl)amino]-1-phenylethanol
Basic Information
CAS
29194-04-5
Multi CAS
Yes
Molecular Formula
C16H19NO
Molecular Weight
241.330000
Exact Mass
241.146664
InChI
InChI=1S/C16H19NO/c1-17(12-14-8-4-2-5-9-14)13-16(18)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3
InChIKey
STCYDMAVKVKJBI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.18
TPSA
23.47
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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