Docking files Search

Smile:
O=C1(CC(C(=C)C)CCC=3(C(=O)OC(CC2(OC(C1)C(=O)C2)(C))C=3))

CAS Number:	100015-16-5
SMILES format:	O=C1(CC(C(=C)C)CCC=3(C(=O)OC(CC2(OC(C1)C(=O)C2)(C))C=3))
Polar Surface Area:	69.67
cLogS:	-3.352
MW:	332.395
cLogP:	2.5213
H-Acceptors:	5
H-Donors:	0
Ro5 violations:	0
DrugScore:	0.4157983
Druglikeness:	-19.298
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	0.6526
Rat Acute Toxicity:	2.2216
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	0.8160
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:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.4246
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 3A4 Substrate:	Substrate
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Non-inhibitor
CYP450 1A2 Inhibitor:	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:	High HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+

This is a joint project of:

Phone:
(+34) 96 665 54 53
Email:
jant.encinar@umh.es
Address:
Av. de la Universidad. Despacho 2.08. Edif. Torregaitan. E-03202.
Elche. Alicante. Spain.

Phone:
(+34) 96 665 83 94
Email:
vgaliano@umh.es
Address:
Av. de la Universidad. Despacho 1.19. Edif. Alcudia. E-03202.
Elche. Alicante. Spain.