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Ligand Properties of 903821 compound from Dengue NS5 RdRp Library

Smile:
[H]C1=C([H])C2=NC(=C([H])C(C(=O)N3C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C3([H])[H])=C2C([H])=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]

Molecule Name:	903821
Refractivity:	105.35
Resonant Structures:	200
topological PSA:	33.20
ASA hydrophobic:	586.51
ASA polar:	24.11
Accessible Surface Area:	610.62
cLogS:	-5.203
MW:	344.457
cLogP:	5.1773
H-Acceptors:	3
H-Donors:	0
Ro5 violations:	1
DrugScore:	0.48644559
Druglikeness:	3.7347
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.7827
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:	1.3645
Tetrahymena Pyriformis Toxicity B:	0.5265
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.6434
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Non-inhibitor
CYP450 1A2 Inhibitor:	Non-inhibitor
CYP450 2D6 Substrate:	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:	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 903821 compound from Dengue NS5 RdRp Library

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