Compound information

Natural Products
ZC2139138
Molecular Formula
C18H19ClFN3O
Molecular Weight
347.120068128 g/mol
Structure
IUPAC Name
4-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
InChI
InChI=1S/C18H19ClFN3O/c19-15-6-4-14(5-7-15)13-22-8-10-23(11-9-22)18(24)21-17-3-1-2-16(20)12-17/h1-7,12H,8-11,13H2,(H,21,24)
InChI Key
ZZRAJRDCCYVXCN-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(F)c1)N1CCN(Cc2ccc(Cl)cc2)CC1
Source
ZINC000020437908

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 35.58 Å2 LogP 3.747
LogS -3.922 LogD 4.159


Absorption

Property Value Property Value
Pgp inhibitor 0.996 Pgp substrate 0.825
HIA 0.969 F20 % 0.993
F30 % 0.983 Caco-2 -4.802
MDCK -4.94


Distribution

Property Value Property Value
BBB Penetration 0.674 PPB 97.205
VD 1.763 Fu 1.322


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.207 CYP1A2 substrate 0.809
CYP2A6 substrate 0.843 CYP2B6 substrate 0.693
CYP2C19 inhibitor 0.963 CYP2C19 substrate 0.956
CYP2C8 substrate 0.935 CYP2C9 inhibitor 0.556
CYP2C9 substrate 0.981 CYP2D6 inhibitor 0.995
CYP2D6 substrate 0.997 CYP2E1 substrate 0.879
CYP3A4 inhibitor 0.317 CYP3A4 substrate 0.982


Excretion

Property Value Property Value
T1/2 0.148 CL 9.694


Toxicity

Property Value Property Value
hERG Blockers 0.998 Hepatotoxicity 0.964
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.793
FDAMDD 0.655 Skin Sensitization 0.908
Carcinogenicity 0.059 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.837


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.668 IGC50 3.448
LC50FM 1.891 LC50DM -0.679


Tox21 Pathway

Property Value Property Value
NR-AR 0.384 NR-AR-LBD 0.19
NR-AhR 0.633 NR-Aromatase 0.028
NR-ER 0.352 NR-ER-LBD 0.297
NR-PPAR-gamma 0.182 SR-ARE 0.874
SR-ATAD5 0.334 SR-HSE 0.116
SR-MMP 0.052 SR-p53 0.059


Similar covalent inhibitors

CI000620

Similarity Score: 0.61

CI001030

Similarity Score: 0.55

CI001854

Similarity Score: 0.52

CI001019

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.