CAS RN: 99485-76-4
CUMYLURON
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS99485-76-4
- Purity/Analytical Methods: >99.0%
99485-76-4 / 1-[(2-chlorophenyl)methyl]-3-(2-phenylpropan-2-yl)urea
Basic Information
CAS
99485-76-4
Multi CAS
Yes
Molecular Formula
C17H19CLN2O
Molecular Weight
302.800000
Exact Mass
302.118591
InChI
InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)
InChIKey
VYNOULHXXDFBLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
2
Molar refractivity
86.29
TPSA
41.13
LogP / Solubility
WLOGP
4.07
MLOGP
3.6
XLogP3
3.6
Consensus LogP
3.76
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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