Compound information

Natural Products
ZC2119433
Molecular Formula
C19H23N3O
Molecular Weight
309.184112356 g/mol
Structure
IUPAC Name
N-(m-tolyl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
InChI
InChI=1S/C19H23N3O/c1-15-4-2-6-18(12-15)21-19(23)22-10-7-16(8-11-22)13-17-5-3-9-20-14-17/h2-6,9,12,14,16H,7-8,10-11,13H2,1H3,(H,21,23)
InChI Key
IZEGULFYKXFUNZ-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(=O)N2CCC(Cc3cccnc3)CC2)c1
Source
ZINC000253418075

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 3
Heteroatom Count 4 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 45.23 Å2 LogP 3.707
LogS -3.321 LogD 3.729


Absorption

Property Value Property Value
Pgp inhibitor 0.583 Pgp substrate 0.167
HIA 0.965 F20 % 0.993
F30 % 0.954 Caco-2 -4.752
MDCK -5.166


Distribution

Property Value Property Value
BBB Penetration 0.139 PPB 95.444
VD 0.815 Fu 1.227


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.595 CYP1A2 substrate 0.781
CYP2A6 substrate 0.726 CYP2B6 substrate 0.657
CYP2C19 inhibitor 0.977 CYP2C19 substrate 0.911
CYP2C8 substrate 0.775 CYP2C9 inhibitor 0.818
CYP2C9 substrate 0.122 CYP2D6 inhibitor 0.845
CYP2D6 substrate 0.994 CYP2E1 substrate 0.802
CYP3A4 inhibitor 0.913 CYP3A4 substrate 0.979


Excretion

Property Value Property Value
T1/2 0.64 CL 10.259


Toxicity

Property Value Property Value
hERG Blockers 0.976 Hepatotoxicity 0.889
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.027
FDAMDD 0.607 Skin Sensitization 1.0
Carcinogenicity 0.009 Eye Corrosion 0.002
Eye Irritation 0.004 Respiratory Toxicity 0.155


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.908 IGC50 3.809
LC50FM 3.901 LC50DM 3.917


Tox21 Pathway

Property Value Property Value
NR-AR 0.174 NR-AR-LBD 0.177
NR-AhR 0.619 NR-Aromatase 0.847
NR-ER 0.316 NR-ER-LBD 0.284
NR-PPAR-gamma 0.332 SR-ARE 0.797
SR-ATAD5 0.486 SR-HSE 0.364
SR-MMP 0.881 SR-p53 0.06


Similar covalent inhibitors

CI001860

Similarity Score: 0.60

CI001855

Similarity Score: 0.57

CI000778

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.