Docking files Search

Smile:
CN1C=C(C[N@@H+]2C[C@@H]3C[C@H](C2)C2=CC=C(NC(=O)COC4=CC=CC=C4)C(=O)N2C3)C2=CC=CC=C12

Molecule Name:	SN00005541
Refractivity:	152.87
Resonant Structures:	200
topological PSA:	69.70
ASA hydrophobic:	605.43
ASA polar:	74.42
Accessible Surface Area:	679.86
cLogS:	-1.531
MW:	484.598
cLogP:	2.6573
H-Acceptors:	7
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.707857472
Druglikeness:	2.8376
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.2009
Rat Acute Toxicity:	2.70
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.5447
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Inhibitor2:	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 :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.389
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	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:	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:	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.