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CAS 56917-44-3 1-(3-hydroxyphenyl)-2-[methyl(phenylmethyl)amino]ethan-1-one molecular structure lightbox
CAS RN: 56917-44-3

1-(3-hydroxyphenyl)-2-[methyl(phenylmethyl)amino]ethan-1-one

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Batchno.20260620 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS56917-44-3
  • Purity/Analytical Methods: >99.0%
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56917-44-3 / 2-[benzyl(methyl)amino]-1-(3-hydroxyphenyl)ethanone

Standard CAS: 56917-44-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56917-44-3
Multi CAS
Yes
Molecular Formula
C16H17NO2
Molecular Weight
255.310000
Exact Mass
255.125929
InChI
InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3
InChIKey
DWMWFFWZJCCKCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.21
TPSA
40.54

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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