CAS RN: 1624117-53-8
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1624117-53-8
- Purity/Analytical Methods: >99.0%
1624117-53-8 / 1-naphthalen-2-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
Basic Information
CAS
1624117-53-8
Multi CAS
No
Molecular Formula
C17H19N3O2
Molecular Weight
297.350000
Exact Mass
297.147727
SMILES
C1CCN(C1)C(=O)CNC(=O)NC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H19N3O2/c21-16(20-9-3-4-10-20)12-18-17(22)19-15-8-7-13-5-1-2-6-14(13)11-15/h1-2,5-8,11H,3-4,9-10,12H2,(H2,18,19,22)
InChIKey
GSQHGSRPQHBTTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
86.78
TPSA
61.44
LogP / Solubility
WLOGP
2.58
MLOGP
2.29
XLogP3
2.2
Consensus LogP
2.36
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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