CAS RN: 928320-12-1

AS 1892802

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  • Product code: starshine_CAS928320-12-1
  • Purity/Analytical Methods: >99.0%
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928320-12-1 / 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(4-pyridin-4-ylphenyl)urea

Standard CAS: 928320-12-1 Multi CAS: Yes

Basic Information

CAS
928320-12-1
Multi CAS
Yes
Molecular Formula
C20H19N3O2
Molecular Weight
333.400000
Exact Mass
333.147727
InChI
InChI=1S/C20H19N3O2/c24-14-19(17-4-2-1-3-5-17)23-20(25)22-18-8-6-15(7-9-18)16-10-12-21-13-11-16/h1-13,19,24H,14H2,(H2,22,23,25)/t19-/m1/s1
InChIKey
WDTFYYZHMRBVHK-LJQANCHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
98.1
TPSA
74.25

LogP / Solubility

WLOGP
3.6
MLOGP
3.19
XLogP3
2.3
Consensus LogP
3.03
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

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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