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CAS RN: 1400989-25-4
SC-43
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1400989-25-4
- Purity/Analytical Methods: >99.0%
1400989-25-4 / 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea
Basic Information
CAS
1400989-25-4
Multi CAS
No
Molecular Formula
C21H13ClF3N3O2
Molecular Weight
431.800000
Exact Mass
431.064839
SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)C#N)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C21H13ClF3N3O2/c22-19-9-6-15(11-18(19)21(23,24)25)28-20(29)27-14-2-1-3-17(10-14)30-16-7-4-13(12-26)5-8-16/h1-11H,(H2,27,28,29)
InChIKey
QIBWSQJZKMUZAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
106.77
TPSA
74.15
LogP / Solubility
WLOGP
6.67
MLOGP
5.89
XLogP3
6
Consensus LogP
6.19
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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