Docking files Search

Smile:
O=C(NC1=CC=C2[C@@H]3C[C@@H](CN(C3)C(=O)C3=CC4=CC=CC=C4C=C3)CN2C1=O)C1=NC=CN=C1

Molecule Name:	SN00009726
Refractivity:	132.67
Resonant Structures:	200
topological PSA:	97.19
ASA hydrophobic:	524.90
ASA polar:	97.88
Accessible Surface Area:	622.78
cLogS:	-2.537
MW:	465.512
cLogP:	4.503
H-Acceptors:	8
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.587977402
Druglikeness:	2.0354
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.4614
Rat Acute Toxicity:	2.5842
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.7022
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:	0.4394
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	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:	High 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.