Compound information

Natural Products
ZC784065
Molecular Formula
C12H10ClN3O2
Molecular Weight
263.04615424 g/mol
Structure
IUPAC Name
2-chloro-N-(3-pyrazin-2-yloxyphenyl)acetamide
InChI
InChI=1S/C12H10ClN3O2/c13-7-11(17)16-9-2-1-3-10(6-9)18-12-8-14-4-5-15-12/h1-6,8H,7H2,(H,16,17)
InChI Key
OBEDAQWTJULQAK-UHFFFAOYSA-N
SMILES
O=C(CCl)Nc1cccc(Oc2cnccn2)c1
Source
ZINC000004108366

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 2
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 64.11 Å2 LogP 1.852
LogS -2.74 LogD 1.629


Absorption

Property Value Property Value
Pgp inhibitor 0.05 Pgp substrate 0.091
HIA 0.958 F20 % 0.962
F30 % 0.612 Caco-2 -4.869
MDCK -5.588


Distribution

Property Value Property Value
BBB Penetration 0.978 PPB 89.452
VD 0.78 Fu 0.817


Metabolism

Property Value Property Value
CYP1A2 inhibitor 1.0 CYP1A2 substrate 0.82
CYP2A6 substrate 0.517 CYP2B6 substrate 0.753
CYP2C19 inhibitor 0.969 CYP2C19 substrate 0.85
CYP2C8 substrate 0.771 CYP2C9 inhibitor 0.838
CYP2C9 substrate 0.082 CYP2D6 inhibitor 0.824
CYP2D6 substrate 0.506 CYP2E1 substrate 0.72
CYP3A4 inhibitor 0.892 CYP3A4 substrate 0.795


Excretion

Property Value Property Value
T1/2 0.824 CL 11.517


Toxicity

Property Value Property Value
hERG Blockers 0.017 Hepatotoxicity 0.86
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.731
FDAMDD 0.491 Skin Sensitization 1.0
Carcinogenicity 0.329 Eye Corrosion 0.004
Eye Irritation 0.348 Respiratory Toxicity 0.991


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.685 IGC50 3.36
LC50FM 4.112 LC50DM 5.013


Tox21 Pathway

Property Value Property Value
NR-AR 0.231 NR-AR-LBD 0.378
NR-AhR 0.87 NR-Aromatase 0.449
NR-ER 0.648 NR-ER-LBD 0.562
NR-PPAR-gamma 0.923 SR-ARE 0.978
SR-ATAD5 0.894 SR-HSE 0.927
SR-MMP 0.291 SR-p53 0.879


Similar covalent inhibitors

CI008386

Similarity Score: 0.60

CI008394

Similarity Score: 0.56

CI008401

Similarity Score: 0.55

CI008392

Similarity Score: 0.54

CI008390

Similarity Score: 0.53

CI008393

Similarity Score: 0.52

CI008395

Similarity Score: 0.52

CI008396

Similarity Score: 0.52

CI008400

Similarity Score: 0.52

CI008402

Similarity Score: 0.52

CI008410

Similarity Score: 0.52

CI008412

Similarity Score: 0.52

CI008397

Similarity Score: 0.51

CI008403

Similarity Score: 0.51

CI008404

Similarity Score: 0.51

CI008405

Similarity Score: 0.51

CI008408

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.