Name 101932-71-2
Smile P(=O)(OC3(C(C1(OC(C(C)C(C1)O)CC=CC=2(N=C(C(CCNC(=O)C(O)C(O)C(N(C)C)COC)C)OC=2))(OC3C(OC)CC(O)C(C(O)C(C=C(C(=CC=CC(=CC#N)C)C)C)C)C))(C)C))(O)O
Download kin-101932-71-2.mol2, kin-101932-71-2.pdbqt
TPSA 296,8
cLogS -3,689
MW 1009,18
cLogP 0,3674
H-Acceptors 19
H-Donors 8
Ro5 violations 3
Druglikeness -19,475
DrugScore 0,13372566288476
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Human Intestinal Absorption HIA-
Blood-Brain Barrier BBB-
Caco-2 Permeability Caco2-
Caco-2 Permeability B -0,6107
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I Inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate 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
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,7759
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,4609
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,275
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity High HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.