PUBCHEM ID 124037375
UNII Y7H54W1V3Q
Preferred Term S-(2-HYDROXY-3-(3-(TRIHYDROXYSILYL)PROPOXY)PROPYL) O-HYDROGEN SULFUROTHIOATE
CAS 776266-63-8
INCHIKEY
Download mol2, pdbqt
mol2
Smiles O[C@@H](COCCC[Si](O)(O)O)CSS(O)(=O)=O
Total Surface Area 196,12
Relative PSA 0,61988
TPSA 178,2
cLogS 0,636
MW 308,403
cLogP -1,3824
H-Acceptors 8
H-Donors 5
Ro5 violations 0
Druglikeness -27,616
DrugScore 0,171342633272009
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant high
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II -0,2875
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 Non AMES toxic
Carcinogens Carcinogens
Fish Toxicity I High FHMT
Fish Toxicity II 2,0964
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II 0,0725
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 2,4403
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.