PUBCHEM ID 33
UNII CF069F5D9C
Preferred Term CHLOROACETALDEHYDE
CAS 107-20-0
INCHIKEY QSKPIOLLBIHNAC-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles O=CCCl
Total Surface Area 62,22
Relative PSA 0,20958
TPSA 17,07
cLogS -1,093
MW 78,4978
cLogP 0,0675
H-Acceptors 1
H-Donors 0
Ro5 violations 0
Druglikeness -4,3362
DrugScore 0,107588702413807
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,5305
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 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 Low FHMT
Fish Toxicity II 0,4252
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II 1,3654
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity II
Rat Acute Toxicity 2,9765
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.