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Details of : Gamma-Decanolactone
Canonical Smiles : CCCCCCC1CCC(=O)O1
Inchi Key : IFYYFLINQYPWGJ-UHFFFAOYSA-N
IUPAC : 5-hexyloxolan-2-one
Pubchem ID : 12813
Smiles : CCCCCCC1CCC(=O)O1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.13
Volume : 187.904
Density : 0.905
nHA : 2
nHD : 0
nRot : 5
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.833
Stereo Centers : 1
TPSA : 26.3
logS : -3.037
logP: 3.25
logD7.4 : 2.681
ABSORPTION
Caco-2 Permeability : -4.483
MDCK Permeability : 0.0000415299
Pgp-inhibitor : 0.965
Pgp-substrate : 0.004
HIA : 0.003
F20% : 0.033
F30% : 0.956
DISTRIBUTION
PPB : 0.907318
VD : 0.683
BBB Penetration : 0.931
Fu : 0.109626
METABOLISM
CYP 1A2 inhibitor : 0.28
CYP 1A2 substrate : 0.268
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.303
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.895
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.328
CYP 3A4 inhibitor : 0.176
CYP 3A4 substrate : 0.209
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MEDICINAL CHEMISTRY
QED : 0.468
SAscore : 2.683
Fsp : 0.9
MCE-18 : 11.579
NPscore : 1.94
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.126
DILI : 0.152
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.767
Skin Sensitization : 0.935
Carcinogencity : 0.619
Eye Corrosion : 0.949
Eye Irritation : 0.908
Respiratory Toxicity : 0.179
Bioconcentration Factor : 0.796
IGC50 : 3.631
LC50FM : 3.037
LC50DM : 4.003
NR-AR : 0.87
NR-AR-LBD: 0.006
NR-AhR : 0.006
NR-Aromatase : 0.021
NR-ER : 0.107
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.951
SR-ARE : 0.027
SR-ATAD5 : 0.008
SR-HSE : 0.02
SR-MMP : 0.009
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.651
t1/2 : 0.678
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