PUBCHEM ID 3646
UNII G22L6JNE61
Preferred Term HYDROCOTARNINE
CAS 550-10-7
INCHIKEY XXANNZJIZQTCBP-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles CN(CC1)Cc2c1cc1OCOc1c2OC
Total Surface Area 166,12
Relative PSA 0,20196
TPSA 30,93
cLogS -2,208
MW 221,255
cLogP 1,4197
H-Acceptors 4
H-Donors 0
Ro5 violations 0
Druglikeness 4,2501
DrugScore 0,935021175177949
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 1,5301
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I Inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Inhibitor
Subcellular localization Lysosome
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Substrate
CYP450 3A4 Substrate Substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor 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 AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity I High FHMT
Fish Toxicity II 1,1178
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II 0,6016
Tetrahymena Pyriformis Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 2,7896
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.