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Ligand Properties of 913174 compound from Dengue NS5 RdRp Library

Smile:
[H]N1C([H])=C(C(=O)C([H])([H])N2C([H])([H])C([H])([H])N(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C2([H])[H])C2=C([H])C([H])=C([H])C([H])=C12

Molecule Name:	913174
Refractivity:	97.52
Resonant Structures:	180
topological PSA:	39.34
ASA hydrophobic:	479.34
ASA polar:	44.67
Accessible Surface Area:	524.01
cLogS:	-3.362
MW:	319.407
cLogP:	2.4373
H-Acceptors:	4
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.839749484
Druglikeness:	6.7273
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.624
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
P-glycoprotein Inhibitor2:	Inhibitor
CYP450 2C9 Substrate:	Non-substrate
Human Ether-a-go-go-Related Gene Inhibition:	Strong inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Inhibitor
Caco-2 Permeability B:	0.7858
Tetrahymena Pyriformis Toxicity B:	0.5874
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.211
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Inhibitor
CYP450 2D6 Inhibitor:	Inhibitor
CYP450 1A2 Inhibitor:	Inhibitor
CYP450 2D6 Substrate:	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:	Inhibitor
Carcinogenicity (Three-class):	Non-required
Tetrahymena Pyriformis Toxicity:	High TPT
P-glycoprotein Inhibitor:	Inhibitor
P-glycoprotein Substrate:	Substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 913174 compound from Dengue NS5 RdRp Library

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