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
|