CAS RN: 181144-66-1
Co102862
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS181144-66-1
- Purity/Analytical Methods: >99.0%
181144-66-1 / [(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]urea
Basic Information
CAS
181144-66-1
Multi CAS
No
Molecular Formula
C14H12FN3O2
Molecular Weight
273.260000
Exact Mass
273.091355
SMILES
C1=CC(=CC=C1/C=N/NC(=O)N)OC2=CC=C(C=C2)F
InChI
InChI=1S/C14H12FN3O2/c15-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)9-17-18-14(16)19/h1-9H,(H3,16,18,19)/b17-9+
InChIKey
MHUUDVZSPFRUSK-RQZCQDPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.23
TPSA
76.71
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
3.1
Consensus LogP
2.68
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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