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Ligand Properties of 982175 compound from Dengue NS5 RdRp Library

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

Molecule Name:	982175
Refractivity:	129.31
Resonant Structures:	33
topological PSA:	89.95
ASA hydrophobic:	554.30
ASA polar:	86.89
Accessible Surface Area:	641.20
cLogS:	-4.542
MW:	443.502
cLogP:	3.915
H-Acceptors:	7
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.585552813
Druglikeness:	6.8781
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.3302
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:	0.6213
Tetrahymena Pyriformis Toxicity B:	0.3278
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.8518
CYP450 2C19 Inhibitor:	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:	Non-inhibitor
P-glycoprotein Substrate:	Substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 982175 compound from Dengue NS5 RdRp Library

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