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Ligand Properties of NITD-29 compound from Dengue NS5 RdRp Library

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[H]OC(=O)C1=C(N([H])S(=O)(=O)C2=C([H])C([H])=C([H])C(=C2[H])C2=C([H])N(N=C2[H])C([H])([H])C2=C([H])C(N([H])C(=O)C3=C([H])C([H])=C(C([H])=C3[H])C(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])=C([H])C([H])=C2[H])C([H])=C([H])C([H])=C1[H]

Molecule Name:	NITD-29
Refractivity:	194.91
Resonant Structures:	142
topological PSA:	147.46
ASA hydrophobic:	789.93
ASA polar:	210.76
Accessible Surface Area:	1000.69
cLogS:	-8.217
MW:	656.717
cLogP:	4.8003
H-Acceptors:	10
H-Donors:	3
Ro5 violations:	1
DrugScore:	0.118669719
Druglikeness:	-3.1308
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.2287
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
P-glycoprotein Inhibitor2:	Inhibitor
CYP450 2C9 Substrate:	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:	0.2513
Tetrahymena Pyriformis Toxicity B:	0.3225
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
Fish Toxicity B:	1.6493
CYP450 2C19 Inhibitor:	Non-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:	Low TPT
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Substrate:	Non-substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of NITD-29 compound from Dengue NS5 RdRp Library

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