Docking files Search

Smile:
C[C@@]12CCC(=O)C3=COC(=C13)C(=O)C1=C2C=C2C(=O)C3=NCCNN3C(=O)C2=C1

Molecule Name:	SN00299734
Refractivity:	122.84
Resonant Structures:	200
topological PSA:	109.05
ASA hydrophobic:	316.59
ASA polar:	166.11
Accessible Surface Area:	482.70
cLogS:	-3.984
MW:	390.374
cLogP:	-1.226
H-Acceptors:	8
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.649618351
Druglikeness:	0.74132
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.1388
Rat Acute Toxicity:	2.724
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.5814
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:	0.5147
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:	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.