Canonical Smiles : CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC
Inchi Key : CZNLTCTYLMYLHL-UHFFFAOYSA-N
IUPAC : 1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Pubchem ID : 94378
Smiles : CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.19
Volume : 309.857
Density : 0.898
nHA : 3
nHD : 1
nRot : 10
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 1.429
Stereo Centers : 0
TPSA : 46.53
logS : -3.916
logP: 3.88
logD7.4 : 3.816
ABSORPTION
Caco-2 Permeability : -4.694
MDCK Permeability : 0.00001797
Pgp-inhibitor : 0.896
Pgp-substrate : 0.008
HIA : 0.004
F20% : 0.998
F30% : 0.977
DISTRIBUTION
PPB : 0.965811
VD : 0.891
BBB Penetration : 0.906
Fu : 0.015492
METABOLISM
CYP 1A2 inhibitor : 0.917
CYP 1A2 substrate : 0.932
CYP 2C19 inhibitor : 0.832
CYP 2C19 substrate : 0.587
CYP 2C9 inhibitor : 0.625
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.732
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.665
CYP 3A4 substrate : 0.186
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MEDICINAL CHEMISTRY
QED : 0.65
SAscore : 1.929
Fsp : 0.588
MCE-18 : 7
NPscore : 0.982
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.096
H-HT : 0.129
DILI : 0.085
AMES Toxicity : 0.07
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.166
Skin Sensitization : 0.539
Carcinogencity : 0.092
Eye Corrosion : 0.148
Eye Irritation : 0.947
Respiratory Toxicity : 0.629
Bioconcentration Factor : 1.215
IGC50 : 4.736
LC50FM : 4.828
LC50DM : 4.827
NR-AR : 0.089
NR-AR-LBD: 0.006
NR-AhR : 0.579
NR-Aromatase : 0.219
NR-ER : 0.44
NR-ER-LBD : 0.025
NR-PPAR-gamma : 0.954
SR-ARE : 0.538
SR-ATAD5 : 0.096
SR-HSE : 0.234
SR-MMP : 0.889
SR-p53 : 0.353
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 : 11.579
t1/2 : 0.908
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