Docking files Search

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CC1=C2[C@H]3OC(=O)[C@@H](C[N@H+]4C[C@H]5C[C@@H](C4)C4=CC=CC(=O)N4C5)[C@@H]3CC[C@@]2(C)C=CC1=O

Molecule Name:	SN00078030
Refractivity:	135.59
Resonant Structures:	114
topological PSA:	69.81
ASA hydrophobic:	424.59
ASA polar:	67.11
Accessible Surface Area:	491.70
cLogS:	-1.553
MW:	435.542
cLogP:	1.7745
H-Acceptors:	6
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.773997693
Druglikeness:	2.235
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.0349
Rat Acute Toxicity:	2.7657
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.3649
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:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.4583
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+