Molecule Name PE000568
Refractivity 178
SMILES format CC[C@]([H])(CC[C@](C)([H])[C@@]1([H])CCC2C3=CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C
Resonant Structures 11
TPSA 56
ASA hydrophobic 824
ASA polar 75
Accessible Surface Area 899
LogS -8
MW 591
cLogP 10
H-Acceptors 4
H-Donors 1
Ro5 violations 2
DrugScore 0
Druglikeness -7
Irritant none
Mutagenic none
Reproductive Effective none
Tumorigenic none
Fish Toxicity High FHMT
Fish Toxicity 2 -0.6614
Rat Acute Toxicity 2
Acute Oral Toxicity IV
Caco-2 Permeability Caco2+
Caco-2 Permeability 2 1
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Inhibitor 2 Inhibitor
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition 2 Non-inhibitor
CYP450 2C9 Substrate Non-substrate
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity 2 2
AMES Toxicity Non AMES toxic
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 3A4 Substrate Substrate
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2D6 Substrate Non-substrate
Biodegradation Not ready biodegradable
Carcinogens Non-carcinogens
Blood-Brain Barrier BBB+
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity High HBT
Renal Organic Cation Transporter Non-inhibitor
Carcinogenicity (Three-class) Non-required
Human Intestinal Absorption HIA+
These data are only available for scientific research purposes.