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Ligand Properties of 11612953 compound from Dengue NS5 RdRp Library

Smile:
[H]N(C(=O)C([H])([H])[H])C1=C([H])C(=O)C2=C(N=C(C([H])=C2[H])C2=NC(=C([H])C3=C2N([H])C2=C3C([H])=C([H])C([H])=C2[H])C(=O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])C1=O

Molecule Name:	11612953
Refractivity:	133.95
Resonant Structures:	200
topological PSA:	134.35
ASA hydrophobic:	549.06
ASA polar:	149.05
Accessible Surface Area:	698.11
cLogS:	-4.711
MW:	495.494
cLogP:	1.928
H-Acceptors:	10
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.263931159
Druglikeness:	2.101
Irritant:	none
Mutagenic:	high
Reproductive Effective:	low
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.4207
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:	0.8913
Tetrahymena Pyriformis Toxicity B:	0.3834
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
Fish Toxicity B:	1.0039
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-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:	Low 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 11612953 compound from Dengue NS5 RdRp Library

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