Canonical Smiles : Cc(=O)Ccc1=Cc(=C(C=C1)O)Oc
Inchi Key : Ojylahxkwmrdgs-Uhfffaoysa-N
IUPAC : 4-(4-Hydroxy-3-Methoxyphenyl)Butan-2-One
Pubchem ID : 31211
Smiles : COc1cc(CCC(C)=O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.09
Volume : 206.081
Density : 0.942
nHA : 3
nHD : 1
nRot : 4
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 0
TPSA : 46.53
logS : -1.48
logP: 0.988
logD7.4 : 1.295
ABSORPTION
Caco-2 Permeability : -4.451
MDCK Permeability : 0.000024622
Pgp-inhibitor : 0.001
Pgp-substrate : 0.155
HIA : 0.007
F20% : 0.32
F30% : 0.009
DISTRIBUTION
PPB : 0.782784
VD : 0.695
BBB Penetration : 0.123
Fu : 0.108886
METABOLISM
CYP 1A2 inhibitor : 0.803
CYP 1A2 substrate : 0.956
CYP 2C19 inhibitor : 0.738
CYP 2C19 substrate : 0.821
CYP 2C9 inhibitor : 0.248
CYP 2C9 substrate : 0.907
CYP 2D6 inhibitor : 0.536
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.09
CYP 3A4 substrate : 0.349
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MEDICINAL CHEMISTRY
QED : 0.796
SAscore : 1.784
Fsp : 0.364
MCE-18 : 7
NPscore : 0.769
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.048
H-HT : 0.174
DILI : 0.12
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.128
Skin Sensitization : 0.301
Carcinogencity : 0.171
Eye Corrosion : 0.77
Eye Irritation : 0.979
Respiratory Toxicity : 0.032
Bioconcentration Factor : 0.803
IGC50 : 2.929
LC50FM : 3.29
LC50DM : 4.121
NR-AR : 0.041
NR-AR-LBD: 0.01
NR-AhR : 0.366
NR-Aromatase : 0.028
NR-ER : 0.132
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.016
SR-ARE : 0.198
SR-ATAD5 : 0.296
SR-HSE : 0.009
SR-MMP : 0.083
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.669
t1/2 : 0.894
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