Docking files Search

Ligand Properties of 51629 compound from Dengue NS5 RdRp Library

Smile:
[H]N(C(=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N2C([H])([H])C3=C(C4=C([H])C([H])=C([H])C([H])=C4N3[H])C([H])([H])[C@]2([H])C1([H])[H]

Molecule Name:	51629
Refractivity:	117.46
Resonant Structures:	150
topological PSA:	51.37
ASA hydrophobic:	579.71
ASA polar:	61.12
Accessible Surface Area:	640.83
cLogS:	-3.648
MW:	408.932
cLogP:	2.8286
H-Acceptors:	5
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.742548464
Druglikeness:	5.2792
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.6763
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:	0.5254
Tetrahymena Pyriformis Toxicity B:	0.6765
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
Fish Toxicity B:	1.3969
CYP450 2C19 Inhibitor:	Inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	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:	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 51629 compound from Dengue NS5 RdRp Library

About us

Get in Touch