Docking files Search

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O[C@H]1[C@@H](O)[C@H]2O[C@@H]([C@@H]1O)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3C(=O)NC1=O

Molecule Name:	SN00303561
Refractivity:	118.40
Resonant Structures:	200
topological PSA:	125.95
ASA hydrophobic:	333.23
ASA polar:	146.31
Accessible Surface Area:	479.55
cLogS:	-1.349
MW:	455.425
cLogP:	0.3628
H-Acceptors:	9
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.795937731
Druglikeness:	4.3317
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.3095
Rat Acute Toxicity:	2.3613
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.2836
P-glycoprotein Inhibitor2:	Non-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:	0.4073
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Non-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+