Docking files Search

Ligand Properties of 46228732 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])C([H])([H])C2([H])[H])C1=O

Molecule Name:	46228732
Refractivity:	132.41
Resonant Structures:	200
topological PSA:	125.12
ASA hydrophobic:	556.27
ASA polar:	135.85
Accessible Surface Area:	692.12
cLogS:	-5.33
MW:	479.495
cLogP:	2.75
H-Acceptors:	9
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.246020607
Druglikeness:	2.8357
Irritant:	none
Mutagenic:	high
Reproductive Effective:	low
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.5223
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:	0.7818
Tetrahymena Pyriformis Toxicity B:	0.4937
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
Fish Toxicity B:	1.1168
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:	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 46228732 compound from Dengue NS5 RdRp Library

About us

Get in Touch