PUBCHEM ID |
4420
|
UNII |
PAM1AI9KU1
|
Preferred Term |
NALED
|
CAS |
300-76-5
|
INCHIKEY |
|
Download |
mol2, pdbqt
|
mol2 |
|
Smiles |
COP(OC)(O[C@H](C(Cl)(Cl)Br)Br)=O
|
Total Surface Area |
182,8
|
Relative PSA |
0,25722
|
TPSA |
54,57
|
cLogS |
-2,031
|
MW |
380,784
|
cLogP |
1,6877
|
H-Acceptors |
4
|
H-Donors |
0
|
Ro5 violations |
0
|
Druglikeness |
-24,836
|
DrugScore |
5,61128302790302E-02
|
Mutagenic |
high
|
Tumorigenic |
high
|
Reproductive Effective |
high
|
Irritant |
high
|
Blood-Brain Barrier |
BBB+
|
Human Intestinal Absorption |
HIA+
|
Caco-2 Permeability I |
Caco2-
|
Caco-2 Permeability II |
0,38
|
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 |
Carcinogens
|
Fish Toxicity I |
High FHMT
|
Fish Toxicity II |
1,2903
|
Tetrahymena Pyriformis Toxicity I |
High TPT
|
Tetrahymena Pyriformis Toxicity II |
0,2317
|
Tetrahymena Pyriformis Toxicity |
High HBT
|
Biodegradation |
Not ready biodegradable
|
Acute Oral Toxicity |
II
|
Rat Acute Toxicity |
3,6482
|
Carcinogenicity (Three-class) |
Non-required
|