PUBCHEM ID 2733
UNII H0DE420U8G
Preferred Term CHLORZOXAZONE
CAS 95-25-0
INCHIKEY TZFWDZFKRBELIQ-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles O=C1Oc(ccc(Cl)c2)c2N1
Total Surface Area 114,39
Relative PSA 0,3016
TPSA 38,33
cLogS -3,252
MW 169,567
cLogP 1,7076
H-Acceptors 3
H-Donors 1
Ro5 violations 0
Druglikeness -9,1831
DrugScore 0,450446754641912
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,3202
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 Lysosome
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-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 1,3831
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II 0,4548
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 2,2388
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.