Docking files Search

Smile:
OC1=CC=C(\C=C\C2=CC3=C([C@@H]([C@H](O3)C3=CC(O)=C(O)C=C3)C3=CC(O)=CC(=O)O3)C(=O)O2)C=C1

Molecule Name:	SN00249137
Refractivity:	128.69
Resonant Structures:	200
topological PSA:	150.57
ASA hydrophobic:	370.61
ASA polar:	260.23
Accessible Surface Area:	630.85
cLogS:	-2.591
MW:	473.412
cLogP:	4.354
H-Acceptors:	9
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.570489671
Druglikeness:	1.5181
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+