PUBCHEM ID 13
UNII 05IQ959M1N
Preferred Term 1,2,4-TRICHLOROBENZENE
CAS 120-82-1
INCHIKEY PBKONEOXTCPAFI-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles Clc(cc1)cc(Cl)c1Cl
Total Surface Area 119,52
Relative PSA 0
TPSA 0
cLogS -3,824
MW 181,449
cLogP 3,4776
H-Acceptors 0
H-Donors 0
Ro5 violations 0
Druglikeness -2,0851
DrugScore 5,71769150156559E-02
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant high
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 2,1091
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Human Ether-a-go-go-Related Gene Inhibition I Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition II Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity I High FHMT
Fish Toxicity II 0,3509
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II 1,0201
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 2,0271
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.