Compound information

Natural Products
ZC3069326
Molecular Formula
C16H14ClF3N2O
Molecular Weight
342.074675408 g/mol
Structure
IUPAC Name
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea
InChI
InChI=1S/C16H14ClF3N2O/c1-2-10-3-5-11(6-4-10)21-15(23)22-12-7-8-14(17)13(9-12)16(18,19)20/h3-9H,2H2,1H3,(H2,21,22,23)
InChI Key
RMKWMNLLKPNSLC-UHFFFAOYSA-N
SMILES
CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
Source
ZINC000096171147

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 41.13 Å2 LogP 5.189
LogS -6.494 LogD 3.891


Absorption

Property Value Property Value
Pgp inhibitor 0.884 Pgp substrate 0.015
HIA 0.967 F20 % 0.993
F30 % 0.964 Caco-2 -4.977
MDCK -4.734


Distribution

Property Value Property Value
BBB Penetration 0.017 PPB 100.126
VD 1.274 Fu 2.482


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.991 CYP1A2 substrate 0.773
CYP2A6 substrate 0.795 CYP2B6 substrate 0.646
CYP2C19 inhibitor 0.978 CYP2C19 substrate 0.933
CYP2C8 substrate 0.842 CYP2C9 inhibitor 0.77
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.956
CYP2D6 substrate 0.971 CYP2E1 substrate 0.792
CYP3A4 inhibitor 0.192 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.238 CL 9.483


Toxicity

Property Value Property Value
hERG Blockers 0.011 Hepatotoxicity 0.999
Mutagenicity 0.025 Rat Oral Acute Toxicity 0.079
FDAMDD 0.654 Skin Sensitization 0.593
Carcinogenicity 0.009 Eye Corrosion 0.003
Eye Irritation 0.003 Respiratory Toxicity 0.577


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 2.024 IGC50 4.333
LC50FM 5.581 LC50DM 7.553


Tox21 Pathway

Property Value Property Value
NR-AR 0.394 NR-AR-LBD 0.273
NR-AhR 0.91 NR-Aromatase 0.738
NR-ER 0.691 NR-ER-LBD 0.572
NR-PPAR-gamma 0.815 SR-ARE 0.761
SR-ATAD5 0.457 SR-HSE 0.08
SR-MMP 0.972 SR-p53 0.854


Similar covalent inhibitors

CI008378

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.