Docking files Search

Ligand Properties of 57483798 compound from Dengue NS5 RdRp Library

Smile:
[H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(F)=C([H])\C(=N\N([H])C2=C(N([H])N(C2=O)C2=C([H])C3=C(C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C1=O

Molecule Name:	57483798
Refractivity:	157.21
Resonant Structures:	194
topological PSA:	111.10
ASA hydrophobic:	502.86
ASA polar:	186.40
Accessible Surface Area:	689.26
cLogS:	-5.65
MW:	486.502
cLogP:	2.7112
H-Acceptors:	8
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.28302064
Druglikeness:	-1.7562
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.4558
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:	0.2177
Tetrahymena Pyriformis Toxicity B:	0.6014
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	0.9663
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	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:	Non-inhibitor
P-glycoprotein Substrate:	Substrate
Human Intestinal Absorption:	HIA+

Ligand Properties of 57483798 compound from Dengue NS5 RdRp Library

About us

Get in Touch