Compound information

Natural Products
ZC1971310
Molecular Formula
C18H19F3N4O2
Molecular Weight
380.146010508 g/mol
Structure
IUPAC Name
4-(3-pyridylmethyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
InChI
InChI=1S/C18H19F3N4O2/c19-18(20,21)27-16-5-3-15(4-6-16)23-17(26)25-10-8-24(9-11-25)13-14-2-1-7-22-12-14/h1-7,12H,8-11,13H2,(H,23,26)
InChI Key
QGECIAKOBVBSLR-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(Cc2cccnc2)CC1
Source
ZINC000040097057

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 27 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 3.167
LogS -2.938 LogD 3.324


Absorption

Property Value Property Value
Pgp inhibitor 0.069 Pgp substrate 0.92
HIA 0.961 F20 % 0.947
F30 % 0.956 Caco-2 -4.896
MDCK -4.715


Distribution

Property Value Property Value
BBB Penetration 0.233 PPB 89.456
VD 1.551 Fu 1.258


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.858 CYP1A2 substrate 0.748
CYP2A6 substrate 0.8 CYP2B6 substrate 0.755
CYP2C19 inhibitor 0.731 CYP2C19 substrate 0.945
CYP2C8 substrate 0.838 CYP2C9 inhibitor 0.874
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.543
CYP2D6 substrate 0.999 CYP2E1 substrate 0.985
CYP3A4 inhibitor 0.089 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.345 CL 11.236


Toxicity

Property Value Property Value
hERG Blockers 0.992 Hepatotoxicity 0.719
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.842
FDAMDD 0.741 Skin Sensitization 0.991
Carcinogenicity 0.077 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.925


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.289 IGC50 3.294
LC50FM -0.599 LC50DM -3.543


Tox21 Pathway

Property Value Property Value
NR-AR 0.444 NR-AR-LBD 0.223
NR-AhR 0.724 NR-Aromatase 0.476
NR-ER 0.369 NR-ER-LBD 0.344
NR-PPAR-gamma 0.143 SR-ARE 0.879
SR-ATAD5 0.352 SR-HSE 0.173
SR-MMP 0.021 SR-p53 0.309


Similar covalent inhibitors

CI001094

Similarity Score: 0.61

CI001874

Similarity Score: 0.58

CI001030

Similarity Score: 0.56

CI001272

Similarity Score: 0.56

CI001854

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.