Compound information

Natural Products
ZC2443172
Molecular Formula
C16H13F2N3O2S
Molecular Weight
349.069654096 g/mol
Structure
IUPAC Name
1-(1,3-benzothiazol-2-yl)-3-[[4-(difluoromethoxy)phenyl]methyl]urea
InChI
InChI=1S/C16H13F2N3O2S/c17-14(18)23-11-7-5-10(6-8-11)9-19-15(22)21-16-20-12-3-1-2-4-13(12)24-16/h1-8,14H,9H2,(H2,19,20,21,22)
InChI Key
LBDWELQEAKRRFP-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(OC(F)F)cc1)Nc1nc2ccccc2s1
Source
ZINC000009975598

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 63.25 Å2 LogP 3.887
LogS -5.214 LogD 4.244


Absorption

Property Value Property Value
Pgp inhibitor 0.043 Pgp substrate 0.11
HIA 0.961 F20 % 0.994
F30 % 0.787 Caco-2 -4.798
MDCK -4.622


Distribution

Property Value Property Value
BBB Penetration 0.18 PPB 99.703
VD 0.69 Fu 1.777


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.997 CYP1A2 substrate 0.86
CYP2A6 substrate 0.585 CYP2B6 substrate 0.783
CYP2C19 inhibitor 0.953 CYP2C19 substrate 0.952
CYP2C8 substrate 0.859 CYP2C9 inhibitor 0.925
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.161
CYP2D6 substrate 0.916 CYP2E1 substrate 0.707
CYP3A4 inhibitor 0.494 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.304 CL 8.538


Toxicity

Property Value Property Value
hERG Blockers 0.044 Hepatotoxicity 0.902
Mutagenicity 0.147 Rat Oral Acute Toxicity 0.002
FDAMDD 0.248 Skin Sensitization 0.706
Carcinogenicity 0.418 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.479


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.975 IGC50 3.925
LC50FM 4.491 LC50DM 5.313


Tox21 Pathway

Property Value Property Value
NR-AR 0.573 NR-AR-LBD 0.355
NR-AhR 0.984 NR-Aromatase 0.08
NR-ER 0.723 NR-ER-LBD 0.341
NR-PPAR-gamma 0.665 SR-ARE 0.791
SR-ATAD5 0.771 SR-HSE 0.085
SR-MMP 0.916 SR-p53 0.759


Similar covalent inhibitors

CI005366

Similarity Score: 0.54

CI005365

Similarity Score: 0.52

CI005367

Similarity Score: 0.52

CI005363

Similarity Score: 0.51

CI005364

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.