Compound information

Natural Products
ZC1826175
Molecular Formula
C18H19F3N4O
Molecular Weight
364.151095888 g/mol
Structure
IUPAC Name
4-(3-pyridylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
InChI
InChI=1S/C18H19F3N4O/c19-18(20,21)15-4-1-5-16(11-15)23-17(26)25-9-7-24(8-10-25)13-14-3-2-6-22-12-14/h1-6,11-12H,7-10,13H2,(H,23,26)
InChI Key
WGOOPKOSMUDNKK-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1
Source
ZINC000013324369

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.599
LogS -2.912 LogD 3.378


Absorption

Property Value Property Value
Pgp inhibitor 0.867 Pgp substrate 0.915
HIA 0.963 F20 % 0.948
F30 % 0.965 Caco-2 -5.046
MDCK -4.824


Distribution

Property Value Property Value
BBB Penetration 0.725 PPB 89.544
VD 1.733 Fu 0.966


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.653 CYP1A2 substrate 0.766
CYP2A6 substrate 0.761 CYP2B6 substrate 0.621
CYP2C19 inhibitor 0.96 CYP2C19 substrate 0.881
CYP2C8 substrate 0.734 CYP2C9 inhibitor 0.898
CYP2C9 substrate 0.15 CYP2D6 inhibitor 0.961
CYP2D6 substrate 0.988 CYP2E1 substrate 0.777
CYP3A4 inhibitor 0.618 CYP3A4 substrate 0.993


Excretion

Property Value Property Value
T1/2 0.33 CL 11.754


Toxicity

Property Value Property Value
hERG Blockers 0.862 Hepatotoxicity 0.764
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.896
FDAMDD 0.831 Skin Sensitization 0.995
Carcinogenicity 0.024 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.98


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.926 IGC50 3.012
LC50FM -0.492 LC50DM -0.166


Tox21 Pathway

Property Value Property Value
NR-AR 0.454 NR-AR-LBD 0.224
NR-AhR 0.752 NR-Aromatase 0.104
NR-ER 0.313 NR-ER-LBD 0.313
NR-PPAR-gamma 0.162 SR-ARE 0.868
SR-ATAD5 0.395 SR-HSE 0.14
SR-MMP 0.028 SR-p53 0.116


Similar covalent inhibitors

CI001094

Similarity Score: 0.68

CI001874

Similarity Score: 0.58

CI001030

Similarity Score: 0.56

CI001272

Similarity Score: 0.56

CI001854

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.