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Ligand Properties of 6129824 compound from Dengue NS5 RdRp Library

Smile:
[H]N(C(=O)C([H])([H])N1N=C(C(\C([H])=C(/C#N)C2=NC(=O)C3=C([H])C([H])=C([H])C([H])=C3N2[H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C(=C([H])C([H])=C1[H])C([H])([H])[H]

Molecule Name:	6129824
Refractivity:	155.50
Resonant Structures:	200
topological PSA:	112.17
ASA hydrophobic:	580.13
ASA polar:	113.25
Accessible Surface Area:	693.38
cLogS:	-6.06
MW:	486.534
cLogP:	3.097
H-Acceptors:	8
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.36110861
Druglikeness:	0.38546
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.5849
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:	0.8297
Tetrahymena Pyriformis Toxicity B:	0.5043
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.2344
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 6129824 compound from Dengue NS5 RdRp Library

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