Docking files Search

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COC1=C(CC(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@@H](CN4C(=O)[C@@H]23)NC(=O)C2CCCCC2)C=CC=C1

Molecule Name:	SN00004110
Refractivity:	127.20
Resonant Structures:	81
topological PSA:	108.05
ASA hydrophobic:	584.98
ASA polar:	84.85
Accessible Surface Area:	669.83
cLogS:	-3.097
MW:	482.579
cLogP:	1.0038
H-Acceptors:	9
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.663667847
Druglikeness:	1.7016
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.2112
Rat Acute Toxicity:	2.3946
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.4344
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Inhibitor
P-glycoprotein Inhibitor2:	Inhibitor
Human Ether-a-go-go-Related Gene Inhibition:	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.4092
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Inhibitor
CYP450 2C19 Inhibitor:	Inhibitor
CYP450 2C9 Inhibitor:	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:	High CYP Inhibitory Promiscuity
Honey Bee Toxicity:	Low HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+

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