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Ligand Properties of 22556668 compound from Dengue NS5 RdRp Library

Smile:
[H]N1C([H])=C(C2=C([H])C([H])=C(C([H])=C12)C1=C([H])C([H])=C([H])N=C1[H])C1=C(C(=O)N([H])C1=O)C1=C([H])N2C3=C(C([H])=C(F)C([H])=C13)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

Molecule Name:	22556668
Refractivity:	139.46
Resonant Structures:	200
topological PSA:	79.78
ASA hydrophobic:	528.51
ASA polar:	125.97
Accessible Surface Area:	654.48
cLogS:	-5.804
MW:	490.537
cLogP:	4.14
H-Acceptors:	6
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.407237988
Druglikeness:	2.3455
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.9203
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:	Inhibitor
Caco-2 Permeability B:	1.155
Tetrahymena Pyriformis Toxicity B:	0.6041
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.0152
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	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:	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:	Inhibitor
P-glycoprotein Substrate:	Substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 22556668 compound from Dengue NS5 RdRp Library

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