Genomics of Drug Sensitivity in Cancer (5Z)-7-Oxozeaenol
Synonyms 5Z-7-Oxozeaenol, LL-Z1640-2
Targets TAK1
Target pathway Other, kinases
PubCHEM ID 9863776
Jsmol
Download molecule 9863776
PUBCHEM IUPAC INCHI InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
Smiles O=C1(OC(CC=CC(=O)C(O)C(CC=CC=2(C1=C(O)C=C(OC)C=2))O)C)
Cluster number 99
calculated LogS -3,127
Molecular weight 362,377
calculated LogP 1,8679
H-Acceptors 7
H-Donors 3
Ro5 violations 0
Druglikeness -0,26582
DrugScore 0,602514632003443
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 0,6286
Rat Acute Toxicity 2,5633
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 -0,1282
P-glycoprotein Substrate 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
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity2 0,8794
AMES Toxicity AMES toxic
CYP450 2C9 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 3A4 Inhibitor Non-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 Ready biodegradable
Carcinogenicity (Three-class) Non-carcinogens
Carcinogens Non-required
Blood-Brain Barrier BBB-
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity High HBT
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
Human Intestinal Absorption HIA+
Aqueous solubility -2,6589
Information useful only for research purposes.