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Ligand Properties of 90644642 compound from Dengue NS5 RdRp Library

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[H]N1C(=O)OC([H])([H])[C@@]11C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C(\[H])=C(/[H])C3=NC([H])=C(C([H])=C3[H])C3=C(F)C([H])=C([H])C([H])=C3[H])[C@]3([H])[C@]([H])(OC(=O)[C@]3([H])C([H])([H])[C@]2([H])C1([H])[H])C([H])([H])[H]

Molecule Name:	90644642
Refractivity:	127.70
Resonant Structures:	115
topological PSA:	77.52
ASA hydrophobic:	520.39
ASA polar:	117.14
Accessible Surface Area:	637.53
cLogS:	-6.717
MW:	476.546
cLogP:	3.9162
H-Acceptors:	6
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.197536738
Druglikeness:	-15.335
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.6541
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:	Non-inhibitor
Caco-2 Permeability B:	0.8271
Tetrahymena Pyriformis Toxicity B:	0.6537
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	0.9778
CYP450 2C19 Inhibitor:	Inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Non-inhibitor
CYP450 1A2 Inhibitor:	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:	Non-inhibitor
P-glycoprotein Substrate:	Substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 90644642 compound from Dengue NS5 RdRp Library

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