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Ligand Properties of 60250081 compound from Dengue NS5 RdRp Library

Smile:
[H]N1C(=O)C([H])([H])C([H])([H])C2=C1C([H])=C([H])C(=C2[H])C(=O)C(\[H])=C(/[H])C1=C([H])N(N=C1C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2OC1=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

Molecule Name:	60250081
Refractivity:	142.94
Resonant Structures:	200
topological PSA:	90.29
ASA hydrophobic:	604.58
ASA polar:	134.75
Accessible Surface Area:	739.33
cLogS:	-5.971
MW:	487.514
cLogP:	3.0709
H-Acceptors:	7
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.363278452
Druglikeness:	3.8568
Irritant:	none
Mutagenic:	none
Reproductive Effective:	low
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.202
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:	Non-inhibitor
Caco-2 Permeability B:	0.6955
Tetrahymena Pyriformis Toxicity B:	0.4606
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
Fish Toxicity B:	0.9379
CYP450 2C19 Inhibitor:	Inhibitor
CYP450 2C9 Inhibitor:	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:	High 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:	Non-substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 60250081 compound from Dengue NS5 RdRp Library

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