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O=C1(C(=C(OC(C1C)C(CC)C)C(C(O)CC)C)C)

CAS Number:	100046-02-4
SMILES format:	O=C1(C(=C(OC(C1C)C(CC)C)C(C(O)CC)C)C)
Polar Surface Area:	46.53
cLogS:	-3.326
MW:	268.395
cLogP:	3.3022
H-Acceptors:	3
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.6671162
Druglikeness:	0.47832
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	Low FHMT
Fish Toxicity2:	1.2923
Rat Acute Toxicity:	2.2612
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	1.4038
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:	0.244
AMES Toxicity:	AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 3A4 Substrate:	Non-substrate
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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