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Details of : Cyclohexanone
Canonical Smiles : C1CCC(=O)CC1
Inchi Key : JHIVVAPYMSGYDF-UHFFFAOYSA-N
IUPAC : cyclohexanone
Pubchem ID : 7967
Smiles : C1CCC(=O)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 98.07
Volume : 109.93
Density : 0.892
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0
Stereo Centers : 0
TPSA : 17.07
logS : -0.199
logP: 0.828
logD7.4 : 0.429
ABSORPTION
Caco-2 Permeability : -4.44
MDCK Permeability : 0.0000263491
Pgp-inhibitor : 0.14
Pgp-substrate : 0.007
HIA : 0.005
F20% : 0.272
F30% : 0.399
DISTRIBUTION
PPB : 0.361209
VD : 0.727
BBB Penetration : 0.996
Fu : 0.66191
METABOLISM
CYP 1A2 inhibitor : 0.33
CYP 1A2 substrate : 0.839
CYP 2C19 inhibitor : 0.074
CYP 2C19 substrate : 0.329
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.768
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.796
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.156
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 2.008
Fsp : 0.833
MCE-18 : 7.636
NPscore : 0.561
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 : 0.017
H-HT : 0.167
DILI : 0.128
AMES Toxicity : 0.319
Rat Oral Acute Toxicity : 0.077
FDAMDD : 0.066
Skin Sensitization : 0.231
Carcinogencity : 0.162
Eye Corrosion : 0.882
Eye Irritation : 0.986
Respiratory Toxicity : 0.258
Bioconcentration Factor : 0.49
IGC50 : 2.513
LC50FM : 2.54
LC50DM : 3.418
NR-AR : 0.01
NR-AR-LBD: 0.003
NR-AhR : 0.222
NR-Aromatase : 0.022
NR-ER : 0.149
NR-ER-LBD : 0.003
NR-PPAR-gamma : 0.863
SR-ARE : 0.037
SR-ATAD5 : 0.039
SR-HSE : 0.016
SR-MMP : 0.011
SR-p53 : 0.119
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.471
t1/2 : 0.884
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