Docking files Search

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CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@]14CN2CC[C@@]3(C)O)C(=O)NC1=C5C=CC2=C1OC=CC(C)(C)O2

Molecule Name:	SN00296201
Refractivity:	134.91
Resonant Structures:	39
topological PSA:	91.34
ASA hydrophobic:	510.37
ASA polar:	75.96
Accessible Surface Area:	586.33
cLogS:	-3.94
MW:	493.602
cLogP:	1.4753
H-Acceptors:	8
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.650560336
Druglikeness:	5.1741
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.0901
Rat Acute Toxicity:	3.0164
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	1.2877
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	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:	0.5413
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:	Low HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+