Canonical Smiles : CCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
Inchi Key : FZWNRFAUDBWSKY-QNQPVOBRSA-N
IUPAC : (1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one
Pubchem ID : 22321203
Smiles : CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 290.15
Volume : 313.374
Density : 0.926
nHA : 4
nHD : 1
nRot : 9
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 9
Flexibility : 1
Stereo Centers : 0
TPSA : 63.6
logS : -3.265
logP: 2.912
logD7.4 : 2.725
ABSORPTION
Caco-2 Permeability : -4.718
MDCK Permeability : 0.0000247345
Pgp-inhibitor : 0.43
Pgp-substrate : 0.016
HIA : 0.043
F20% : 0.02
F30% : 0.009
DISTRIBUTION
PPB : 0.959693
VD : 0.358
BBB Penetration : 0.518
Fu : 0.0205471
METABOLISM
CYP 1A2 inhibitor : 0.922
CYP 1A2 substrate : 0.898
CYP 2C19 inhibitor : 0.693
CYP 2C19 substrate : 0.574
CYP 2C9 inhibitor : 0.778
CYP 2C9 substrate : 0.932
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.865
CYP 3A4 inhibitor : 0.362
CYP 3A4 substrate : 0.296
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MEDICINAL CHEMISTRY
QED : 0.429
SAscore : 2.26
Fsp : 0.412
MCE-18 : 8
NPscore : 1.428
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 : 0.042
H-HT : 0.213
DILI : 0.49
AMES Toxicity : 0.512
Rat Oral Acute Toxicity : 0.72
FDAMDD : 0.293
Skin Sensitization : 0.928
Carcinogencity : 0.668
Eye Corrosion : 0.466
Eye Irritation : 0.942
Respiratory Toxicity : 0.954
Bioconcentration Factor : 0.626
IGC50 : 4.738
LC50FM : 5.235
LC50DM : 4.514
NR-AR : 0.225
NR-AR-LBD: 0.25
NR-AhR : 0.353
NR-Aromatase : 0.111
NR-ER : 0.344
NR-ER-LBD : 0.082
NR-PPAR-gamma : 0.973
SR-ARE : 0.693
SR-ATAD5 : 0.59
SR-HSE : 0.602
SR-MMP : 0.814
SR-p53 : 0.808
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 : 12.511
t1/2 : 0.943
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