PUBCHEM ID 66
UNII 3B11G9AKBA
Preferred Term 2,5-DICHLOROPHENOL
CAS 583-78-8
INCHIKEY RANCECPPZPIPNO-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles Oc(cc(cc1)Cl)c1Cl
Total Surface Area 110,45
Relative PSA 0,11861
TPSA 20,23
cLogS -2,792
MW 163,003
cLogP 2,5259
H-Acceptors 1
H-Donors 1
Ro5 violations 0
Druglikeness -2,05
DrugScore 0,108970618003602
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,8233
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 0,564
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II 1,5348
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 2,413
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.