Docking files Search

Smile:
O=C1(C(O)C(OC5(C(C1O)(C4(C(C(C3(O)(CC2(C(C(O)(C(C)C)CC2)CC3)(C)))CC4)(C)CC5))C))(C)C)

CAS Number:	100244-36-8
SMILES format:	O=C1(C(O)C(OC5(C(C1O)(C4(C(C(C3(O)(CC2(C(C(O)(C(C)C)CC2)CC3)(C)))CC4)(C)CC5))C))(C)C)
Polar Surface Area:	107.22
cLogS:	-5.095
MW:	506.721
cLogP:	3.5028
H-Acceptors:	6
H-Donors:	4
Ro5 violations:	1
DrugScore:	0.2481291
Druglikeness:	-9.8427
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.5052
Rat Acute Toxicity:	3.1823
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	1.0243
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:	0.8536
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 3A4 Substrate:	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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