Docking files Search

Ligand Properties of 68702576 compound from Dengue NS5 RdRp Library

Smile:
[H]N1C2=C(C([H])=C([H])C3=C([H])N=C(\C([H])=C(/[H])C4=C([H])C([H])=C([H])C(=C4[H])C([H])([H])C(=O)N4C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])=C23)C2=C1C([H])([H])C([H])([H])C([H])([H])N([H])C2=O

Molecule Name:	68702576
Refractivity:	147.34
Resonant Structures:	200
topological PSA:	81.33
ASA hydrophobic:	670.95
ASA polar:	80.97
Accessible Surface Area:	751.91
cLogS:	-4.937
MW:	493.609
cLogP:	3.9675
H-Acceptors:	7
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.499947938
Druglikeness:	7.5364
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.5862
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:	0.5797
Tetrahymena Pyriformis Toxicity B:	0.3815
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.4175
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:	Low 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 68702576 compound from Dengue NS5 RdRp Library

About us

Get in Touch