Compound information

Natural Products
ZC3133508
Molecular Formula
C20H16F2N4O2
Molecular Weight
382.124132192 g/mol
Structure
IUPAC Name
1-(4-fluorophenyl)-3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]urea
InChI
InChI=1S/C20H16F2N4O2/c21-13-1-5-15(6-2-13)23-19(27)25-17-9-11-18(12-10-17)26-20(28)24-16-7-3-14(22)4-8-16/h1-12H,(H2,23,25,27)(H2,24,26,28)
InChI Key
FAKBGCODPQIKPC-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(F)cc1)Nc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Source
ZINC000012912425

Warheads

Urea carbonyl
Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 4
Topological Polar Surface Area 82.26 Å2 LogP 4.492
LogS -6.615 LogD 3.495


Absorption

Property Value Property Value
Pgp inhibitor 0.997 Pgp substrate 0.876
HIA 0.97 F20 % 0.992
F30 % 0.754 Caco-2 -5.015
MDCK -4.933


Distribution

Property Value Property Value
BBB Penetration 0.031 PPB 57.62
VD 0.929 Fu 2.418


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.451 CYP1A2 substrate 0.622
CYP2A6 substrate 0.324 CYP2B6 substrate 0.311
CYP2C19 inhibitor 0.682 CYP2C19 substrate 0.878
CYP2C8 substrate 0.965 CYP2C9 inhibitor 0.279
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.513
CYP2D6 substrate 0.966 CYP2E1 substrate 0.311
CYP3A4 inhibitor 0.061 CYP3A4 substrate 0.991


Excretion

Property Value Property Value
T1/2 0.224 CL 5.89


Toxicity

Property Value Property Value
hERG Blockers 0.127 Hepatotoxicity 1.0
Mutagenicity 0.066 Rat Oral Acute Toxicity 0.188
FDAMDD 0.6 Skin Sensitization 0.994
Carcinogenicity 0.717 Eye Corrosion 0.006
Eye Irritation 0.0 Respiratory Toxicity 0.094


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.896 IGC50 2.682
LC50FM 1.407 LC50DM 5.993


Tox21 Pathway

Property Value Property Value
NR-AR 0.496 NR-AR-LBD 0.24
NR-AhR 0.974 NR-Aromatase 0.049
NR-ER 0.813 NR-ER-LBD 0.618
NR-PPAR-gamma 0.496 SR-ARE 0.925
SR-ATAD5 0.632 SR-HSE 0.042
SR-MMP 0.983 SR-p53 0.86


Similar covalent inhibitors

CI000121

Similarity Score: 0.59

CI000171

Similarity Score: 0.59

CI000133

Similarity Score: 0.53

CI001615

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.