Docking files Search

Smile:
O=C1N[C@@H]2[C@H]3N[C@@H]1CC1=CN(N4C=C(C[C@@H]5N[C@H]3[C@H]2NC5=O)C2=CC=CC=C42)C2=CC=CC=C12

Molecule Name:	SN00274797
Refractivity:	127.42
Resonant Structures:	200
topological PSA:	92.12
ASA hydrophobic:	431.08
ASA polar:	67.63
Accessible Surface Area:	498.71
cLogS:	0.818
MW:	454.532
cLogP:	0.3385
H-Acceptors:	8
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.810095302
Druglikeness:	5.6405
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.2855
Rat Acute Toxicity:	2.4628
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.6666
P-glycoprotein Inhibitor2:	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:	0.4487
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Non-inhibitor
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:	High CYP Inhibitory Promiscuity
Honey Bee Toxicity:	Low HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+