Canonical Smiles : Cccccc=Cc(=O)Ccc1=Cc(=C(C=C1)O)Oc
Inchi Key : Oqwkeeohdmuxeo-Bqyqjahwsa-N
IUPAC : (E)-1-(4-Hydroxy-3-Methoxyphenyl)Dec-4-En-3-One
Pubchem ID : 5281794
Smiles : CCCCC=CCC(=O)CCc1ccc(O)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 276.17
Volume : 307.22
Density : 0.899
nHA : 3
nHD : 1
nRot : 9
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 1.125
Stereo Centers : 0
TPSA : 46.53
logS : -3.633
logP: 3.609
logD7.4 : 3.452
ABSORPTION
Caco-2 Permeability : -4.59
MDCK Permeability : 0.0000257063
Pgp-inhibitor : 0.574
Pgp-substrate : 0.01
HIA : 0.009
F20% : 0.024
F30% : 0.026
DISTRIBUTION
PPB : 0.963543
VD : 0.943
BBB Penetration : 0.287
Fu : 0.0251747
METABOLISM
CYP 1A2 inhibitor : 0.95
CYP 1A2 substrate : 0.891
CYP 2C19 inhibitor : 0.896
CYP 2C19 substrate : 0.395
CYP 2C9 inhibitor : 0.787
CYP 2C9 substrate : 0.938
CYP 2D6 inhibitor : 0.763
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.724
CYP 3A4 substrate : 0.186
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MEDICINAL CHEMISTRY
QED : 0.547
SAscore : 2.332
Fsp : 0.471
MCE-18 : 7
NPscore : 1.549
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.133
DILI : 0.092
AMES Toxicity : 0.052
Rat Oral Acute Toxicity : 0.03
FDAMDD : 0.116
Skin Sensitization : 0.481
Carcinogencity : 0.682
Eye Corrosion : 0.181
Eye Irritation : 0.937
Respiratory Toxicity : 0.273
Bioconcentration Factor : 0.867
IGC50 : 4.059
LC50FM : 4.173
LC50DM : 4.767
NR-AR : 0.132
NR-AR-LBD: 0.024
NR-AhR : 0.485
NR-Aromatase : 0.063
NR-ER : 0.302
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.881
SR-ARE : 0.235
SR-ATAD5 : 0.114
SR-HSE : 0.487
SR-MMP : 0.559
SR-p53 : 0.306
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 : 13.47
t1/2 : 0.921
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