Compound information

Natural Products
ZC2035237
Molecular Formula
C13H10F2N2O
Molecular Weight
248.07611938 g/mol
Structure
IUPAC Name
1,3-bis(4-fluorophenyl)urea
InChI
InChI=1S/C13H10F2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)
InChI Key
VEURDHASKSZBOL-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(F)cc1)Nc1ccc(F)cc1
Source
ZINC000000118151

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 41.13 Å2 LogP 3.61
LogS -4.345 LogD 3.532


Absorption

Property Value Property Value
Pgp inhibitor 0.971 Pgp substrate 0.151
HIA 0.966 F20 % 0.992
F30 % 0.979 Caco-2 -4.683
MDCK -4.589


Distribution

Property Value Property Value
BBB Penetration 0.641 PPB 79.552
VD 0.868 Fu 1.751


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.972 CYP1A2 substrate 0.806
CYP2A6 substrate 0.659 CYP2B6 substrate 0.497
CYP2C19 inhibitor 0.833 CYP2C19 substrate 0.928
CYP2C8 substrate 0.945 CYP2C9 inhibitor 0.44
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.756
CYP2D6 substrate 0.98 CYP2E1 substrate 0.832
CYP3A4 inhibitor 0.092 CYP3A4 substrate 0.985


Excretion

Property Value Property Value
T1/2 0.173 CL 11.317


Toxicity

Property Value Property Value
hERG Blockers 0.031 Hepatotoxicity 0.999
Mutagenicity 0.473 Rat Oral Acute Toxicity 0.159
FDAMDD 0.402 Skin Sensitization 0.988
Carcinogenicity 0.931 Eye Corrosion 0.003
Eye Irritation 0.028 Respiratory Toxicity 0.159


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 2.227 IGC50 3.668
LC50FM 4.372 LC50DM 6.946


Tox21 Pathway

Property Value Property Value
NR-AR 0.216 NR-AR-LBD 0.253
NR-AhR 0.942 NR-Aromatase 0.122
NR-ER 0.705 NR-ER-LBD 0.467
NR-PPAR-gamma 0.598 SR-ARE 0.745
SR-ATAD5 0.512 SR-HSE 0.074
SR-MMP 0.95 SR-p53 0.721


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.