Docking files Search

Smile:
O(C2(CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(=C(C(=C(C)C=C1)C)C))C)C)C)C)C(C2)(C)C)C))C

CAS Number:	100288-41-3
SMILES format:	O(C2(CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(=C(C(=C(C)C=C1)C)C))C)C)C)C)C(C2)(C)C)C))C
Polar Surface Area:	9.23
cLogS:	-7.80
MW:	562.879
cLogP:	13.317
H-Acceptors:	1
H-Donors:	0
Ro5 violations:	2
DrugScore:	0.0486458
Druglikeness:	0.19633
Irritant:	none
Mutagenic:	none
Reproductive Effective:	high
Tumorigenic:	high
Fish Toxicity:	High FHMT
Fish Toxicity2:	-0.2928
Rat Acute Toxicity:	1.8673
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	1.7150
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:	1.6563
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 3A4 Substrate:	Substrate
CYP450 2C19 Inhibitor:	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:	High 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.