Compound information

Natural Products
ZC3239363
Molecular Formula
C17H8F12N2O
Molecular Weight
484.044501516 g/mol
Structure
IUPAC Name
1,3-bis[3,5-bis(trifluoromethyl)phenyl]urea
InChI
InChI=1S/C17H8F12N2O/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H2,30,31,32)
InChI Key
YGCOMBKZFUMALE-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Source
ZINC000049605140

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 32 Ring Count 2
Heteroatom Count 15 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 41.13 Å2 LogP 6.004
LogS -7.48 LogD 3.778


Absorption

Property Value Property Value
Pgp inhibitor 0.673 Pgp substrate 0.589
HIA 0.984 F20 % 0.906
F30 % 0.758 Caco-2 -5.537
MDCK -5.007


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 103.423
VD 4.486 Fu 3.282


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.869 CYP1A2 substrate 0.295
CYP2A6 substrate 0.735 CYP2B6 substrate 0.075
CYP2C19 inhibitor 0.121 CYP2C19 substrate 0.335
CYP2C8 substrate 0.078 CYP2C9 inhibitor 0.913
CYP2C9 substrate 0.0 CYP2D6 inhibitor 0.507
CYP2D6 substrate 0.004 CYP2E1 substrate 0.146
CYP3A4 inhibitor 0.494 CYP3A4 substrate 0.996


Excretion

Property Value Property Value
T1/2 0.007 CL 8.5


Toxicity

Property Value Property Value
hERG Blockers 0.017 Hepatotoxicity 1.0
Mutagenicity 0.1 Rat Oral Acute Toxicity 0.832
FDAMDD 0.949 Skin Sensitization 0.0
Carcinogenicity 0.0 Eye Corrosion 0.004
Eye Irritation 0.005 Respiratory Toxicity 0.576


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.993 IGC50 4.578
LC50FM 4.627 LC50DM 8.411


Tox21 Pathway

Property Value Property Value
NR-AR 0.163 NR-AR-LBD 0.306
NR-AhR 0.349 NR-Aromatase 0.157
NR-ER 0.6 NR-ER-LBD 0.423
NR-PPAR-gamma 0.892 SR-ARE 0.417
SR-ATAD5 0.218 SR-HSE 0.094
SR-MMP 0.971 SR-p53 0.879


Similar covalent inhibitors

CI005018

Similarity Score: 0.63

CI005026

Similarity Score: 0.63

CI006871

Similarity Score: 0.59

CI006872

Similarity Score: 0.59

CI006873

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.