Docking files Search

Smile:
O=C(NCCN3(CCN(CCC(C1(=CC=CC=C1))C2(=CC=CC=C2))CC3))C4(=CC=C(N)C=C4)

Molecule Name:	207532
Refractivity:	137.41
Resonant Structures:	4
topological PSA:	61.60
ASA hydrophobic:	692.87
ASA polar:	80.89
Accessible Surface Area:	773.76
cLogS:	-3.543
MW:	442.605
cLogP:	4.0295
H-Acceptors:	5
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.650502562
Druglikeness:	8.7443
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	Low FHMT
Fish Toxicity2:	2.0851
Rat Acute Toxicity:	2.4083
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.8118
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 :	Low TPT
Tetrahymena Pyriformis Toxicity2:	0.1696
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-substrate
CYP450 3A4 Substrate:	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:	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+

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.