Docking files Search

Smile:
OC1=C2N=C3C4=NC5=C(O)C=CC=C5C4=C4C(=O)NC(=O)C4=C3C2=CC=C1

Molecule Name:	SN00252241
Refractivity:	100.16
Resonant Structures:	129
topological PSA:	112.41
ASA hydrophobic:	266.80
ASA polar:	178.48
Accessible Surface Area:	445.28
cLogS:	-2.543
MW:	355.308
cLogP:	-0.5329
H-Acceptors:	7
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.880080921
Druglikeness:	4.1668
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.3131
Rat Acute Toxicity:	2.608
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.5476
P-glycoprotein Inhibitor2:	Non-substrate
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Inhibitor2:	Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition:	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.1969
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Non-substrate
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Non-inhibitor
CYP450 1A2 Inhibitor:	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
Human Intestinal Absorption:	HIA+

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