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Details of : Elsholtziaketone
Canonical Smiles : CC1=C(OC=C1)C(=O)CC(C)C
Inchi Key : MYPGRLGQLDFZMK-UHFFFAOYSA-N
IUPAC : 3-methyl-1-(3-methylfuran-2-yl)butan-1-one
Pubchem ID : 521240
Smiles : CC1=C(OC=C1)C(=O)CC(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 166.1
Volume : 182.631
Density : 0.909
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 0
TPSA : 30.21
logS : -3.161
logP: 2.98
logD7.4 : 3.642
ABSORPTION
Caco-2 Permeability : -4.4
MDCK Permeability : 0.0000349056
Pgp-inhibitor : 0.002
Pgp-substrate : 0.018
HIA : 0.004
F20% : 0.002
F30% : 0.007
DISTRIBUTION
PPB : 0.90775
VD : 1.895
BBB Penetration : 0.812
Fu : 0.238921
METABOLISM
CYP 1A2 inhibitor : 0.914
CYP 1A2 substrate : 0.628
CYP 2C19 inhibitor : 0.889
CYP 2C19 substrate : 0.391
CYP 2C9 inhibitor : 0.759
CYP 2C9 substrate : 0.533
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.392
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.224
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MEDICINAL CHEMISTRY
QED : 0.646
SAscore : 2.49
Fsp : 0.5
MCE-18 : 7
NPscore : 0.313
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.164
DILI : 0.582
AMES Toxicity : 0.074
Rat Oral Acute Toxicity : 0.502
FDAMDD : 0.033
Skin Sensitization : 0.07
Carcinogencity : 0.821
Eye Corrosion : 0.598
Eye Irritation : 0.98
Respiratory Toxicity : 0.948
Bioconcentration Factor : 1.14
IGC50 : 3.365
LC50FM : 4.108
LC50DM : 4.206
NR-AR : 0.01
NR-AR-LBD: 0.003
NR-AhR : 0.02
NR-Aromatase : 0.006
NR-ER : 0.135
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.004
SR-ARE : 0.053
SR-ATAD5 : 0.007
SR-HSE : 0.048
SR-MMP : 0.01
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.976
t1/2 : 0.715
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