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Ligand Properties of 100019-23-6 compound from Marine Natural Library

Smile:
S(=O)(=O)(OC9(CC2(C(C1(=CCC8(C(C(O)(CC(=O)CC(C)C)C)CCC8(C1CC2OC3(OC(C(O)C(C3O)OC6(OCC(OC4(OC(C(O)C(C4OC5(OC(C(O)C(C5O)O)C))O)C))C(C6OC7(OC(C(O)C(C7O)O)C))O))C)))(C)))(C)CC9)))O

CAS Number:	100019-23-6
SMILES format:	S(=O)(=O)(OC9(CC2(C(C1(=CCC8(C(C(O)(CC(=O)CC(C)C)C)CCC8(C1CC2OC3(OC(C(O)C(C3O)OC6(OCC(OC4(OC(C(O)C(C4OC5(OC(C(O)C(C5O)O)C))O)C))C(C6OC7(OC(C(O)C(C7O)O)C))O))C)))(C)))(C)CC9)))O
Polar Surface Area:	424.11
cLogS:	-4.553
MW:	1229.39
cLogP:	-2.0736
H-Acceptors:	27
H-Donors:	13
Ro5 violations:	3
DrugScore:	0.3326624
Druglikeness:	0.63444
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.1560
Rat Acute Toxicity:	2.6795
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	-0.0687
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:	Inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.7443
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+

Ligand Properties of 100019-23-6 compound from Marine Natural Library

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