Compound information

Natural Products
ZC1955336
Molecular Formula
C18H19F3N4O2
Molecular Weight
380.146010508 g/mol
Structure
IUPAC Name
4-(4-pyridylmethyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
InChI
InChI=1S/C18H19F3N4O2/c19-18(20,21)27-16-3-1-2-15(12-16)23-17(26)25-10-8-24(9-11-25)13-14-4-6-22-7-5-14/h1-7,12H,8-11,13H2,(H,23,26)
InChI Key
IFHIMKBISFBTDB-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(OC(F)(F)F)c1)N1CCN(Cc2ccncc2)CC1
Source
ZINC000040104648

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 3.347
LogS -3.083 LogD 3.535


Absorption

Property Value Property Value
Pgp inhibitor 0.299 Pgp substrate 0.854
HIA 0.963 F20 % 0.979
F30 % 0.97 Caco-2 -4.988
MDCK -4.714


Distribution

Property Value Property Value
BBB Penetration 0.382 PPB 81.654
VD 1.321 Fu 1.097


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.767 CYP1A2 substrate 0.764
CYP2A6 substrate 0.717 CYP2B6 substrate 0.704
CYP2C19 inhibitor 0.957 CYP2C19 substrate 0.966
CYP2C8 substrate 0.772 CYP2C9 inhibitor 0.967
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.981
CYP2D6 substrate 0.996 CYP2E1 substrate 0.975
CYP3A4 inhibitor 0.812 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.332 CL 10.227


Toxicity

Property Value Property Value
hERG Blockers 0.993 Hepatotoxicity 0.739
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.89
FDAMDD 0.848 Skin Sensitization 0.995
Carcinogenicity 0.055 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.98


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.306 IGC50 3.039
LC50FM 1.335 LC50DM -1.761


Tox21 Pathway

Property Value Property Value
NR-AR 0.429 NR-AR-LBD 0.228
NR-AhR 0.729 NR-Aromatase 0.514
NR-ER 0.344 NR-ER-LBD 0.334
NR-PPAR-gamma 0.126 SR-ARE 0.879
SR-ATAD5 0.347 SR-HSE 0.19
SR-MMP 0.018 SR-p53 0.15


Similar covalent inhibitors

CI001094

Similarity Score: 0.58

CI001874

Similarity Score: 0.56

CI001030

Similarity Score: 0.54

CI000620

Similarity Score: 0.52

CI001272

Similarity Score: 0.51

CI001853

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.