Name 120166-69-0
Smile S=C1(N(C(=O)C=2(C=CC=CC=2(N1)))CCN5(CCC(=C(C3(=CC=C(F)C=C3))C4(=CC=C(F)C=C4))CC5))
Download kin-120166-69-0.mol2, kin-120166-69-0.pdbqt
TPSA 67,67
cLogS -5,831
MW 489,589
cLogP 4,4557
H-Acceptors 4
H-Donors 1
Ro5 violations 0
Druglikeness 4,4233
DrugScore 0,242960035027743
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability Caco2-
Caco-2 Permeability B 0,9033
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I Inhibitor
P-glycoprotein Inhibitor II Inhibitor
Renal Organic Cation Transporter Inhibitor
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 3A4 Inhibitor Inhibitor
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,6316
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,6768
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,4966
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.