Docking files Search

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CC1=C(CO)C(=O)O[C@H](C1)[C@](C)(O)[C@]1(O)CC[C@@]2(O)[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C

Molecule Name:	SN00332409
Refractivity:	131.66
Resonant Structures:	12
topological PSA:	124.29
ASA hydrophobic:	443.30
ASA polar:	99.47
Accessible Surface Area:	542.77
cLogS:	-3.622
MW:	486.603
cLogP:	1.8562
H-Acceptors:	7
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.512163889
Druglikeness:	2.0694
Irritant:	none
Mutagenic:	none
Reproductive Effective:	low
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.0355
Rat Acute Toxicity:	3.2573
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	-0.046
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Inhibitor2:	Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition:	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.9445
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Non-inhibitor
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+