Docking files Search

Ligand Properties of 127615 compound from Dengue NS5 RdRp Library

Smile:
[H]OC(=O)[C@]([H])(N([H])C(=O)C([H])([H])C1([H])C2=C(C([H])=C([H])C([H])=C2[H])C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

Molecule Name:	127615
Refractivity:	118.69
Resonant Structures:	147
topological PSA:	82.19
ASA hydrophobic:	499.67
ASA polar:	86.88
Accessible Surface Area:	586.55
cLogS:	-5.818
MW:	410.472
cLogP:	3.4304
H-Acceptors:	5
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.093774448
Druglikeness:	-8.5405
Irritant:	none
Mutagenic:	high
Reproductive Effective:	none
Tumorigenic:	high
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	1.8971
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:	Non-inhibitor
Caco-2 Permeability B:	0.0093
Tetrahymena Pyriformis Toxicity B:	0.12
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.4988
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:	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 127615 compound from Dengue NS5 RdRp Library

About us

Get in Touch