Compound information

Natural Products
ZC1833848
Molecular Formula
C20H25N3O3
Molecular Weight
355.18959166 g/mol
Structure
IUPAC Name
N-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
InChI
InChI=1S/C20H25N3O3/c1-25-18-7-3-5-16(13-18)15-22-9-11-23(12-10-22)20(24)21-17-6-4-8-19(14-17)26-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,21,24)
InChI Key
KSSURUDCGWEVIS-UHFFFAOYSA-N
SMILES
COc1cccc(CN2CCN(C(=O)Nc3cccc(OC)c3)CC2)c1
Source
ZINC000020274212

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 54.04 Å2 LogP 2.999
LogS -3.519 LogD 3.604


Absorption

Property Value Property Value
Pgp inhibitor 0.712 Pgp substrate 0.655
HIA 0.964 F20 % 0.988
F30 % 0.785 Caco-2 -4.823
MDCK -4.767


Distribution

Property Value Property Value
BBB Penetration 0.93 PPB 90.977
VD 1.4 Fu 0.893


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.01 CYP1A2 substrate 0.743
CYP2A6 substrate 0.51 CYP2B6 substrate 0.552
CYP2C19 inhibitor 0.974 CYP2C19 substrate 0.954
CYP2C8 substrate 0.859 CYP2C9 inhibitor 0.513
CYP2C9 substrate 0.007 CYP2D6 inhibitor 0.97
CYP2D6 substrate 0.989 CYP2E1 substrate 0.547
CYP3A4 inhibitor 0.939 CYP3A4 substrate 0.897


Excretion

Property Value Property Value
T1/2 0.739 CL 10.499


Toxicity

Property Value Property Value
hERG Blockers 0.979 Hepatotoxicity 0.506
Mutagenicity 0.01 Rat Oral Acute Toxicity 0.611
FDAMDD 0.561 Skin Sensitization 0.995
Carcinogenicity 0.043 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.987


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.64 IGC50 3.89
LC50FM 2.756 LC50DM -1.298


Tox21 Pathway

Property Value Property Value
NR-AR 0.353 NR-AR-LBD 0.181
NR-AhR 0.645 NR-Aromatase 0.024
NR-ER 0.391 NR-ER-LBD 0.327
NR-PPAR-gamma 0.137 SR-ARE 0.83
SR-ATAD5 0.447 SR-HSE 0.087
SR-MMP 0.02 SR-p53 0.064


Similar covalent inhibitors

CI000620

Similarity Score: 0.64

CI001874

Similarity Score: 0.60

CI001030

Similarity Score: 0.57

CI001272

Similarity Score: 0.57

CI001094

Similarity Score: 0.55

CI001017

Similarity Score: 0.53

CI001019

Similarity Score: 0.53

CI000684

Similarity Score: 0.52

CI000772

Similarity Score: 0.52

CI000773

Similarity Score: 0.52

CI001016

Similarity Score: 0.52

CI001231

Similarity Score: 0.52

CI001012

Similarity Score: 0.51

CI001326

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.