Compound information

Natural Products
ZC1373923
Molecular Formula
C19H24N4O2
Molecular Weight
340.189926008 g/mol
Structure
IUPAC Name
N-(4-ethoxyphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C19H24N4O2/c1-2-25-18-7-5-17(6-8-18)21-19(24)23-12-10-22(11-13-23)15-16-4-3-9-20-14-16/h3-9,14H,2,10-13,15H2,1H3,(H,21,24)
InChI Key
GKCKKNXUCWQQNK-UHFFFAOYSA-N
SMILES
CCOc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1
Source
ZINC000013324355

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 1.995
LogS -3.006 LogD 2.426


Absorption

Property Value Property Value
Pgp inhibitor 0.128 Pgp substrate 0.867
HIA 0.96 F20 % 0.989
F30 % 0.862 Caco-2 -4.785
MDCK -4.772


Distribution

Property Value Property Value
BBB Penetration 0.212 PPB 50.937
VD 1.308 Fu 0.415


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.061 CYP1A2 substrate 0.759
CYP2A6 substrate 0.794 CYP2B6 substrate 0.692
CYP2C19 inhibitor 0.671 CYP2C19 substrate 0.803
CYP2C8 substrate 0.799 CYP2C9 inhibitor 0.767
CYP2C9 substrate 0.991 CYP2D6 inhibitor 0.764
CYP2D6 substrate 0.998 CYP2E1 substrate 0.906
CYP3A4 inhibitor 0.097 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.683 CL 12.722


Toxicity

Property Value Property Value
hERG Blockers 0.844 Hepatotoxicity 0.53
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.829
FDAMDD 0.316 Skin Sensitization 0.968
Carcinogenicity 0.12 Eye Corrosion 0.001
Eye Irritation 0.001 Respiratory Toxicity 0.909


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.707 IGC50 3.25
LC50FM 0.865 LC50DM -3.764


Tox21 Pathway

Property Value Property Value
NR-AR 0.392 NR-AR-LBD 0.209
NR-AhR 0.788 NR-Aromatase 0.036
NR-ER 0.411 NR-ER-LBD 0.355
NR-PPAR-gamma 0.163 SR-ARE 0.866
SR-ATAD5 0.418 SR-HSE 0.181
SR-MMP 0.027 SR-p53 0.123


Similar covalent inhibitors

CI001030

Similarity Score: 0.57

CI001272

Similarity Score: 0.57

CI001874

Similarity Score: 0.57

CI001854

Similarity Score: 0.55

CI001094

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.