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Ligand Properties of 73255 compound from Dengue NS5 RdRp Library

Smile:
[H]N1C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2C2=C1C1(C(=O)OC([H])([H])[H])C([H])([H])C3([H])C([H])([H])N(C([H])([H])C2([H])[H])C1([H])C([H])(C([H])([H])C([H])([H])[H])C3([H])[H]

Molecule Name:	73255
Refractivity:	104.40
Resonant Structures:	150
topological PSA:	54.56
ASA hydrophobic:	489.51
ASA polar:	51.39
Accessible Surface Area:	540.89
cLogS:	-3.858
MW:	368.475
cLogP:	2.9593
H-Acceptors:	5
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.715971116
Druglikeness:	2.091
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	3.1013
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:	1.0663
Tetrahymena Pyriformis Toxicity B:	0.6228
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
Fish Toxicity B:	0.9909
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	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:	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 73255 compound from Dengue NS5 RdRp Library

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