Canonical Smiles : COC1=C(C=CC(=C1)CCC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Inchi Key : MUYJSOCNDLUHPJ-XVNBXDOJSA-N
IUPAC : (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
Pubchem ID : 10429233
Smiles : COC1=C(C=CC(=C1)CCC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 370.14
Volume : 383.672
Density : 0.965
nHA : 6
nHD : 2
nRot : 9
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 15
Flexibility : 0.6
Stereo Centers : 0
TPSA : 93.06
logS : -3.567
logP: 2.354
logD7.4 : 2.417
ABSORPTION
Caco-2 Permeability : -4.919
MDCK Permeability : 0.0000179703
Pgp-inhibitor : 0.085
Pgp-substrate : 0.205
HIA : 0.046
F20% : 0.007
F30% : 0.012
DISTRIBUTION
PPB : 0.983416
VD : 0.395
BBB Penetration : 0.045
Fu : 0.0107653
METABOLISM
CYP 1A2 inhibitor : 0.773
CYP 1A2 substrate : 0.911
CYP 2C19 inhibitor : 0.611
CYP 2C19 substrate : 0.134
CYP 2C9 inhibitor : 0.809
CYP 2C9 substrate : 0.927
CYP 2D6 inhibitor : 0.322
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.753
CYP 3A4 substrate : 0.392
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MEDICINAL CHEMISTRY
QED : 0.52
SAscore : 2.373
Fsp : 0.238
MCE-18 : 14
NPscore : 1.102
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.102
H-HT : 0.206
DILI : 0.537
AMES Toxicity : 0.358
Rat Oral Acute Toxicity : 0.629
FDAMDD : 0.796
Skin Sensitization : 0.931
Carcinogencity : 0.652
Eye Corrosion : 0.021
Eye Irritation : 0.738
Respiratory Toxicity : 0.903
Bioconcentration Factor : 0.704
IGC50 : 4.971
LC50FM : 5.248
LC50DM : 5.317
NR-AR : 0.354
NR-AR-LBD: 0.395
NR-AhR : 0.571
NR-Aromatase : 0.177
NR-ER : 0.676
NR-ER-LBD : 0.562
NR-PPAR-gamma : 0.967
SR-ARE : 0.807
SR-ATAD5 : 0.486
SR-HSE : 0.7
SR-MMP : 0.844
SR-p53 : 0.753
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 14.771
t1/2 : 0.956
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