Docking files Search

Smile:
COC1=CC=C(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@@H](C[N@@H+]23)NC(=O)NC2=CC=CC=C2)C=C1

Molecule Name:	SN00018907
Refractivity:	139.68
Resonant Structures:	36
topological PSA:	113.00
ASA hydrophobic:	629.11
ASA polar:	131.79
Accessible Surface Area:	760.90
cLogS:	-3.771
MW:	466.56
cLogP:	-0.6013
H-Acceptors:	9
H-Donors:	5
Ro5 violations:	0
DrugScore:	0.688400294
Druglikeness:	2.8523
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.5432
Rat Acute Toxicity:	2.5594
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	-0.1569
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:	Inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.352
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-