PUBCHEM ID 3681
UNII 39YR661C4U
Preferred Term BATILOL
CAS 544-62-7
INCHIKEY
Download mol2, pdbqt
mol2
Smiles CCCCCCCCCCCCCCCCCCOC[C@H](CO)O
Total Surface Area 322,4
Relative PSA 0,11228
TPSA 49,69
cLogS -4,589
MW 344,577
cLogP 6,661
H-Acceptors 3
H-Donors 2
Ro5 violations 1
Druglikeness -25,055
DrugScore 0,129931825430742
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 0,4623
P-glycoprotein Substrate 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 Non-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 3,0766
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II 0,2818
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity IV
Rat Acute Toxicity 1,201
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.