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Smile:
O=C(OC2(C1(C(C=CC(C1CCC(O)CC(O)CC(=O)O)C)=CC(C2)O)))C(CC)C

Molecule Name:	4889
Refractivity:	113.60
Resonant Structures:	9
topological PSA:	124.29
ASA hydrophobic:	464.90
ASA polar:	149.82
Accessible Surface Area:	614.72
cLogS:	-3.533
MW:	424.532
cLogP:	2.4541
H-Acceptors:	7
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.731924744
Druglikeness:	3.1264
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	0.4623
Rat Acute Toxicity:	2.6058
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.551
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:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	1.4112
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Substrate
CYP450 3A4 Substrate:	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:	High HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+

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