Compound information

Natural Products
ZC1759002
Molecular Formula
C20H25N3O
Molecular Weight
323.19976242 g/mol
Structure
IUPAC Name
4-benzhydryl-N,N-dimethyl-piperazine-1-carboxamide
InChI
InChI=1S/C20H25N3O/c1-21(2)20(24)23-15-13-22(14-16-23)19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3
InChI Key
LRJUEUFQSNXXIG-UHFFFAOYSA-N
SMILES
CN(C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
Source
ZINC000019862693

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 4 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 26.79 Å2 LogP 2.873
LogS -2.591 LogD 3.092


Absorption

Property Value Property Value
Pgp inhibitor 0.007 Pgp substrate 0.919
HIA 0.955 F20 % 0.215
F30 % 0.165 Caco-2 -4.633
MDCK -4.667


Distribution

Property Value Property Value
BBB Penetration 0.881 PPB 89.484
VD 2.094 Fu 0.971


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.001 CYP1A2 substrate 0.798
CYP2A6 substrate 0.936 CYP2B6 substrate 0.856
CYP2C19 inhibitor 0.372 CYP2C19 substrate 0.879
CYP2C8 substrate 0.82 CYP2C9 inhibitor 0.205
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.304
CYP2D6 substrate 1.0 CYP2E1 substrate 0.888
CYP3A4 inhibitor 0.22 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.136 CL 5.561


Toxicity

Property Value Property Value
hERG Blockers 0.53 Hepatotoxicity 0.147
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.453
FDAMDD 0.397 Skin Sensitization 0.98
Carcinogenicity 0.049 Eye Corrosion 0.0
Eye Irritation 0.071 Respiratory Toxicity 0.414


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.551 IGC50 3.154
LC50FM 1.95 LC50DM 0.718


Tox21 Pathway

Property Value Property Value
NR-AR 0.462 NR-AR-LBD 0.164
NR-AhR 0.026 NR-Aromatase 0.028
NR-ER 0.284 NR-ER-LBD 0.311
NR-PPAR-gamma 0.134 SR-ARE 0.404
SR-ATAD5 0.31 SR-HSE 0.173
SR-MMP 0.014 SR-p53 0.057


Similar covalent inhibitors

CI003208

Similarity Score: 0.54

CI003214

Similarity Score: 0.53

CI003209

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.