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Ligand Properties of 60118830 compound from Dengue NS5 RdRp Library

Smile:
[H]N1C(=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C(=NC([H])=C1[H])C1=C([H])C(=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C(=C1[H])C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]

Molecule Name:	60118830
Refractivity:	138.79
Resonant Structures:	200
topological PSA:	87.32
ASA hydrophobic:	642.13
ASA polar:	105.32
Accessible Surface Area:	747.45
cLogS:	-5.575
MW:	478.55
cLogP:	3.9053
H-Acceptors:	7
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.463740532
Druglikeness:	5.1196
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.3328
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
P-glycoprotein Inhibitor2:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Human Ether-a-go-go-Related Gene Inhibition:	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Inhibitor
Caco-2 Permeability B:	0.5207
Tetrahymena Pyriformis Toxicity B:	0.2419
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.6197
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
Tetrahymena Pyriformis Toxicity:	High TPT
P-glycoprotein Inhibitor:	Inhibitor
P-glycoprotein Substrate:	Substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 60118830 compound from Dengue NS5 RdRp Library

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