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Ligand Properties of 371259 compound from Dengue NS5 RdRp Library

Smile:
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])O[C@@]1([H])N(C([H])([H])[H])[C@@]2([H])C3=C(C([H])=C([H])[C@]2([H])C2=C1C1=C(OC([H])([H])O1)C([H])=C2[H])C([H])=C1OC([H])([H])OC1=C3[H]

Molecule Name:	371259
Refractivity:	122.95
Resonant Structures:	3
topological PSA:	49.39
ASA hydrophobic:	507.10
ASA polar:	106.07
Accessible Surface Area:	613.17
cLogS:	-5.949
MW:	441.482
cLogP:	5.3429
H-Acceptors:	6
H-Donors:	0
Ro5 violations:	1
DrugScore:	0.211061509
Druglikeness:	1.8442
Irritant:	none
Mutagenic:	none
Reproductive Effective:	high
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.615
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
P-glycoprotein Inhibitor2:	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:	1.079
Tetrahymena Pyriformis Toxicity B:	0.4111
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
Fish Toxicity B:	0.6989
CYP450 2C19 Inhibitor:	Inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Inhibitor
CYP450 1A2 Inhibitor:	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:	Non-inhibitor
P-glycoprotein Substrate:	Non-substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 371259 compound from Dengue NS5 RdRp Library

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