Compound information

Natural Products
ZC2145843
Molecular Formula
C18H26ClN3O
Molecular Weight
335.176440132 g/mol
Structure
IUPAC Name
[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-methyl-1-piperidyl)methanone
InChI
InChI=1S/C18H26ClN3O/c1-14-5-7-21(8-6-14)18(23)22-11-9-20(10-12-22)17-13-16(19)4-3-15(17)2/h3-4,13-14H,5-12H2,1-2H3
InChI Key
XZTXVAGEMXRLSI-UHFFFAOYSA-N
SMILES
Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCC(C)CC2)CC1
Source
ZINC000007504452

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 3
Heteroatom Count 5 Rotatable Bond Count 1
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 26.79 Å2 LogP 4.037
LogS -4.131 LogD 3.799


Absorption

Property Value Property Value
Pgp inhibitor 0.168 Pgp substrate 0.252
HIA 0.973 F20 % 0.993
F30 % 0.535 Caco-2 -4.454
MDCK -5.013


Distribution

Property Value Property Value
BBB Penetration 0.018 PPB 91.974
VD 0.43 Fu 1.596


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.022 CYP1A2 substrate 0.611
CYP2A6 substrate 0.374 CYP2B6 substrate 0.672
CYP2C19 inhibitor 0.926 CYP2C19 substrate 0.75
CYP2C8 substrate 0.657 CYP2C9 inhibitor 0.646
CYP2C9 substrate 0.93 CYP2D6 inhibitor 0.162
CYP2D6 substrate 0.933 CYP2E1 substrate 0.773
CYP3A4 inhibitor 0.176 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.173 CL 2.893


Toxicity

Property Value Property Value
hERG Blockers 0.923 Hepatotoxicity 0.978
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.857
FDAMDD 0.587 Skin Sensitization 0.311
Carcinogenicity 0.859 Eye Corrosion 0.021
Eye Irritation 0.12 Respiratory Toxicity 0.174


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.888 IGC50 3.554
LC50FM -3.092 LC50DM -3.827


Tox21 Pathway

Property Value Property Value
NR-AR 0.56 NR-AR-LBD 0.187
NR-AhR 0.14 NR-Aromatase 0.137
NR-ER 0.325 NR-ER-LBD 0.351
NR-PPAR-gamma 0.158 SR-ARE 0.745
SR-ATAD5 0.305 SR-HSE 0.271
SR-MMP 0.011 SR-p53 0.069


Similar covalent inhibitors

CI006692

Similarity Score: 0.54

CI006687

Similarity Score: 0.53

CI006689

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.