Docking files Search

Smile:
[H]OC(=O)C1=C(N([H])C2=C([H])C([H])=C([H])C3=C2C(=O)C2=C(C([H])=C([H])C([H])=C2N([H])[H])C3=O)C([H])=C([H])C([H])=C1[H]

Molecule Name:	6698
Refractivity:	101.59
Resonant Structures:	30
topological PSA:	109.49
ASA hydrophobic:	360.52
ASA polar:	132.27
Accessible Surface Area:	492.79
cLogS:	-6.397
MW:	358.352
cLogP:	3.3716
H-Acceptors:	6
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.129942594
Druglikeness:	-0.31282
Irritant:	high
Mutagenic:	high
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	1.3973
Acute Oral Toxicity:	IV
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:	0.2745
Tetrahymena Pyriformis Toxicity B:	0.2516
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	0.868
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
Tetrahymena Pyriformis Toxicity:	High TPT
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Substrate:	Non-substrate
Human Intestinal Absorption:	HIA+