CAS RN: 897326-30-6
Urea, N-(4-chloro-3-nitrophenyl)-N’-(4-fluorophenyl)-
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS897326-30-6
- Purity/Analytical Methods: >99.0%
897326-30-6 / 1-(4-chloro-3-nitrophenyl)-3-(4-fluorophenyl)urea
Basic Information
CAS
897326-30-6
Multi CAS
Yes
Molecular Formula
C13H9CLFN3O3
Molecular Weight
309.680000
Exact Mass
309.031647
InChI
InChI=1S/C13H9ClFN3O3/c14-11-6-5-10(7-12(11)18(20)21)17-13(19)16-9-3-1-8(15)2-4-9/h1-7H,(H2,16,17,19)
InChIKey
DWVIOMKFHSRQQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.15
TPSA
84.27
LogP / Solubility
WLOGP
4.03
MLOGP
3.56
XLogP3
2.9
Consensus LogP
3.5
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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