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Ligand Properties of 295668 compound from Dengue NS5 RdRp Library

Smile:
[H]N1C2=C([H])C([H])=C([H])C([H])=C2C2=C1[C@@]1([H])N(C([H])([H])C2([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C(=O)OC([H])([H])[H])[C@@]2([H])C1([H])[H]

Molecule Name:	295668
Refractivity:	98.81
Resonant Structures:	102
topological PSA:	62.40
ASA hydrophobic:	444.20
ASA polar:	70.99
Accessible Surface Area:	515.18
cLogS:	-3.116
MW:	352.433
cLogP:	2.4949
H-Acceptors:	5
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.432755676
Druglikeness:	-3.2175
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.8272
Acute Oral Toxicity:	II
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:	1.329
Tetrahymena Pyriformis Toxicity B:	0.3824
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.2808
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Inhibitor
CYP450 1A2 Inhibitor:	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 295668 compound from Dengue NS5 RdRp Library

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