Docking files Search

Smile:
CC(=O)N1CCC(CC1)C(=O)N[C@H]1C[C@H]2N(C1)C(=O)[C@@H]1[C@H](CCN1C(=O)C1=CC=CC=C1)NC2=O

Molecule Name:	SN00004180
Refractivity:	125.48
Resonant Structures:	200
topological PSA:	119.13
ASA hydrophobic:	550.42
ASA polar:	105.48
Accessible Surface Area:	655.90
cLogS:	-2.009
MW:	481.551
cLogP:	0.0778
H-Acceptors:	10
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.756017317
Druglikeness:	7.5296
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.6704
Rat Acute Toxicity:	2.3824
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.2188
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Inhibitor
P-glycoprotein Inhibitor2:	Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition:	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.3277
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:	Low CYP Inhibitory Promiscuity
Honey Bee Toxicity:	Low HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+