Docking files Search

Smile:
NC(=O)C[C@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(CCC1=CC=CC=C1)C3=O)C(=O)NC1=C2C=CC=C1Cl

Molecule Name:	SN00092058
Refractivity:	117.12
Resonant Structures:	72
topological PSA:	121.60
ASA hydrophobic:	479.84
ASA polar:	122.79
Accessible Surface Area:	602.64
cLogS:	-3.874
MW:	452.897
cLogP:	0.6552
H-Acceptors:	8
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.570612347
Druglikeness:	6.2345
Irritant:	low
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.2269
Rat Acute Toxicity:	2.4205
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.1516
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:	0.5821
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	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:	Low CYP Inhibitory Promiscuity
Honey Bee Toxicity:	Low HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+