Docking files Search

Smile:
CC1=CC2=C(NC(=O)[C@@]22N[C@@H](CC(N)=O)[C@@H]3[C@H]2C(=O)N(CCC2=CC=CC=C2)C3=O)C=C1

Molecule Name:	SN00092195
Refractivity:	117.36
Resonant Structures:	72
topological PSA:	121.60
ASA hydrophobic:	454.49
ASA polar:	126.48
Accessible Surface Area:	580.97
cLogS:	-3.482
MW:	432.479
cLogP:	0.3931
H-Acceptors:	8
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.765417584
Druglikeness:	6.1517
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.4526
Rat Acute Toxicity:	2.4279
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.1451
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:	0.4074
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+