Compound information

Natural Products
ZC2580706
Molecular Formula
C19H21Cl2N3O2
Molecular Weight
393.101082272 g/mol
Structure
IUPAC Name
N-(2,5-dichlorophenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
InChI
InChI=1S/C19H21Cl2N3O2/c1-26-16-4-2-3-14(11-16)13-23-7-9-24(10-8-23)19(25)22-18-12-15(20)5-6-17(18)21/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
InChI Key
CFWJKFYTAPRHQN-UHFFFAOYSA-N
SMILES
COc1cccc(CN2CCN(C(=O)Nc3cc(Cl)ccc3Cl)CC2)c1
Source
ZINC000017080517

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 44.81 Å2 LogP 4.1
LogS -4.551 LogD 4.097


Absorption

Property Value Property Value
Pgp inhibitor 0.949 Pgp substrate 0.725
HIA 0.968 F20 % 0.989
F30 % 0.95 Caco-2 -4.79
MDCK -4.665


Distribution

Property Value Property Value
BBB Penetration 0.653 PPB 98.854
VD 1.72 Fu 1.697


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.141 CYP1A2 substrate 0.776
CYP2A6 substrate 0.807 CYP2B6 substrate 0.639
CYP2C19 inhibitor 0.976 CYP2C19 substrate 0.952
CYP2C8 substrate 0.916 CYP2C9 inhibitor 0.619
CYP2C9 substrate 0.517 CYP2D6 inhibitor 0.993
CYP2D6 substrate 0.992 CYP2E1 substrate 0.878
CYP3A4 inhibitor 0.827 CYP3A4 substrate 0.991


Excretion

Property Value Property Value
T1/2 0.253 CL 9.343


Toxicity

Property Value Property Value
hERG Blockers 0.998 Hepatotoxicity 0.676
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.648
FDAMDD 0.416 Skin Sensitization 0.43
Carcinogenicity 0.022 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.961


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.045 IGC50 4.093
LC50FM 3.094 LC50DM -0.248


Tox21 Pathway

Property Value Property Value
NR-AR 0.385 NR-AR-LBD 0.196
NR-AhR 0.6 NR-Aromatase 0.033
NR-ER 0.353 NR-ER-LBD 0.331
NR-PPAR-gamma 0.167 SR-ARE 0.877
SR-ATAD5 0.396 SR-HSE 0.105
SR-MMP 0.027 SR-p53 0.146


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CI000775

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CI001018

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CI001022

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CI003394

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Similar covalent drugs

No similar covalent drugs found for this compound.