Docking files Search

Ligand Properties of 369701 compound from Dengue NS5 RdRp Library

Smile:
[H]OC(=O)N(C([H])([H])C([H])([H])C(=O)N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])S(=O)(=O)C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1[H]

Molecule Name:	369701
Refractivity:	123.58
Resonant Structures:	128
topological PSA:	132.88
ASA hydrophobic:	546.28
ASA polar:	168.95
Accessible Surface Area:	715.22
cLogS:	-4.347
MW:	473.548
cLogP:	2.9515
H-Acceptors:	9
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.291906905
Druglikeness:	1.7222
Irritant:	none
Mutagenic:	low
Reproductive Effective:	low
Tumorigenic:	low
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.3358
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:	0.6262
Tetrahymena Pyriformis Toxicity B:	0.3083
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.5856
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 369701 compound from Dengue NS5 RdRp Library

About us

Get in Touch