PUBCHEM ID |
3552
|
UNII |
G359OL82VB
|
Preferred Term |
HALAZONE
|
CAS |
80-13-7
|
INCHIKEY |
XPDVQPODLRGWPL-UHFFFAOYSA-N
|
Download |
mol2, pdbqt
|
mol2 |
|
Smiles |
OC(c(cc1)ccc1S(N(Cl)Cl)(=O)=O)=O
|
Total Surface Area |
167,08
|
Relative PSA |
0,34876
|
TPSA |
83,06
|
cLogS |
-3,143
|
MW |
270,092
|
cLogP |
-3,0344
|
H-Acceptors |
5
|
H-Donors |
1
|
Ro5 violations |
0
|
Druglikeness |
0,91718
|
DrugScore |
0,465244122548273
|
Mutagenic |
high
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Blood-Brain Barrier |
BBB+
|
Human Intestinal Absorption |
HIA+
|
Caco-2 Permeability I |
Caco2-
|
Caco-2 Permeability II |
0,6582
|
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 |
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 |
AMES toxic
|
Carcinogens |
Non-carcinogens
|
Fish Toxicity I |
High FHMT
|
Fish Toxicity II |
1,5477
|
Tetrahymena Pyriformis Toxicity I |
Low TPT
|
Tetrahymena Pyriformis Toxicity II |
0,2229
|
Tetrahymena Pyriformis Toxicity |
High HBT
|
Biodegradation |
Ready biodegradable
|
Acute Oral Toxicity |
III
|
Rat Acute Toxicity |
2,3014
|
Carcinogenicity (Three-class) |
Non-required
|