Docking files Search

Smile:
OC1=CC(=O)OC(=C1)[C@H]1[C@@H](OC2=C1C(=O)OC(\C=C\C1=CC(O)=C(O)C=C1)=C2)C1=CC(O)=C(O)C=C1

Molecule Name:	SN00245001
Refractivity:	130.67
Resonant Structures:	200
topological PSA:	170.80
ASA hydrophobic:	340.05
ASA polar:	297.21
Accessible Surface Area:	637.25
cLogS:	-2.295
MW:	489.411
cLogP:	4.0083
H-Acceptors:	10
H-Donors:	5
Ro5 violations:	0
DrugScore:	0.564353275
Druglikeness:	1.1499
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	-0.2853
Rat Acute Toxicity:	3.0601
Acute Oral Toxicity:	II
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.0312
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:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.7877
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Non-substrate
CYP450 3A4 Inhibitor:	Inhibitor
CYP450 2C19 Inhibitor:	Inhibitor
CYP450 2C9 Inhibitor:	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):	Danger
Human Intestinal Absorption:	HIA+