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Ligand Properties of 364867 compound from Dengue NS5 RdRp Library

Smile:
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)[C@@]([H])(C(=N/N([H])C(=O)C(=O)N([H])[H])\C([H])([H])C([H])([H])C(=O)N([H])C1=C(C([H])=C([H])C(=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

Molecule Name:	364867
Refractivity:	120.70
Resonant Structures:	200
topological PSA:	150.95
ASA hydrophobic:	518.13
ASA polar:	189.67
Accessible Surface Area:	707.81
cLogS:	-4.72
MW:	438.482
cLogP:	1.7327
H-Acceptors:	9
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.287891406
Druglikeness:	1.7943
Irritant:	none
Mutagenic:	high
Reproductive Effective:	low
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.385
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:	-0.0864
Tetrahymena Pyriformis Toxicity B:	0.3557
CYP450 3A4 Substrate:	Substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
Fish Toxicity B:	1.0391
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:	Substrate
Human Intestinal Absorption:	HIA-

Ligand Properties of 364867 compound from Dengue NS5 RdRp Library

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