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Ligand Properties of 21114517 compound from Dengue NS5 RdRp Library

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[H]N([H])C1=C([H])C(=NC2=C([H])C([H])=C(C([H])=C12)C(=O)N([H])C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])C([H])=C3N=C(C([H])=C(N([H])[H])C3=C2[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])[H]

Molecule Name:	21114517
Refractivity:	143.55
Resonant Structures:	124
topological PSA:	136.02
ASA hydrophobic:	587.07
ASA polar:	174.14
Accessible Surface Area:	761.21
cLogS:	-6.94
MW:	476.539
cLogP:	4.0278
H-Acceptors:	8
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.113533054
Druglikeness:	0.63994
Irritant:	none
Mutagenic:	high
Reproductive Effective:	none
Tumorigenic:	high
Fish Toxicity:	Low FHMT
Rat Acute Toxicity:	2.1222
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:	1.1196
Tetrahymena Pyriformis Toxicity B:	-0.0712
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	2.3979
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:	Low TPT
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Substrate:	Non-substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 21114517 compound from Dengue NS5 RdRp Library

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