Docking files Search

Smile:
O=C(OC1(C(OC(COC(=O)C)C(C1OC(=O)C)OC(=O)C)OC2(C(OC(=O)C)C(OC(C2OC(=O)C)COC(=O)C)OC)))C

CAS Number:	102854-37-5
SMILES format:	O=C(OC1(C(OC(COC(=O)C)C(C1OC(=O)C)OC(=O)C)OC2(C(OC(=O)C)C(OC(C2OC(=O)C)COC(=O)C)OC)))C
Polar Surface Area:	221.02
cLogS:	-2.447
MW:	650.581
cLogP:	-0.6378
H-Acceptors:	18
H-Donors:	0
Ro5 violations:	2
DrugScore:	0.2999211
Druglikeness:	-2.2804
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	0.7806
Rat Acute Toxicity:	2.2607
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	0.8201
P-glycoprotein Inhibitor2:	Non-substrate
P-glycoprotein Inhibitor:	Inhibitor
P-glycoprotein Inhibitor2:	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:	0.2072
AMES Toxicity:	AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 3A4 Substrate:	Non-substrate
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:	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.