Docking files Search

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C[C@@H]1C\C=C2/SC[C@@H](NC(=O)C3=COC(C[C@H](O)C[C@H](O)\C=C\C=C\CNC2=O)=N3)C(=O)O1

Molecule Name:	SN00365997
Refractivity:	124.33
Resonant Structures:	200
topological PSA:	176.29
ASA hydrophobic:	416.30
ASA polar:	172.06
Accessible Surface Area:	588.36
cLogS:	-2.51
MW:	478.544
cLogP:	-0.0807
H-Acceptors:	10
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.738721571
Druglikeness:	3.4964
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	Low FHMT
Fish Toxicity2:	1.7209
Rat Acute Toxicity:	2.5122
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.0018
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:	0.2353
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+