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Ligand Properties of 25308 compound from Dengue NS5 RdRp Library

Smile:
[H]OC(=O)C1=C(N([H])S(=O)(=O)C2=C(C([H])=C(\N=N\[C@@]3([H])C(=O)N(N=C3C([H])([H])[H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])=C2[H])C(=O)O[H])C([H])=C([H])C([H])=C1[H]

Molecule Name:	25308
Refractivity:	132.50
Resonant Structures:	126
topological PSA:	178.16
ASA hydrophobic:	519.77
ASA polar:	241.35
Accessible Surface Area:	761.12
cLogS:	-5.123
MW:	521.509
cLogP:	2.3962
H-Acceptors:	12
H-Donors:	3
Ro5 violations:	2
DrugScore:	0.081327056
Druglikeness:	-0.085179
Irritant:	high
Mutagenic:	high
Reproductive Effective:	none
Tumorigenic:	high
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.1368
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
P-glycoprotein Inhibitor2:	Non-inhibitor
CYP450 2C9 Substrate:	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:	0.1419
Tetrahymena Pyriformis Toxicity B:	0.3691
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.7659
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:	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:	Non-inhibitor
P-glycoprotein Substrate:	Non-substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 25308 compound from Dengue NS5 RdRp Library

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