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Details of : 5-Hydroxypyrrolidin-2-One
Canonical Smiles : C1Cc(=O)Nc1O
Inchi Key : Wbgwucxemsszjl-Uhfffaoysa-N
IUPAC : 5-Hydroxypyrrolidin-2-One
Pubchem ID : 194148
Smiles : O=C1CCC(O)N1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 101.05
Volume : 95.125
Density : 1.062
nHA : 3
nHD : 2
nRot : 0
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 1
TPSA : 49.33
logS : 0.208
logP: -1.158
logD7.4 : -1.082
ABSORPTION
Caco-2 Permeability : -4.556
MDCK Permeability : 0.000428381
Pgp-inhibitor : 0
Pgp-substrate : 0.07
HIA : 0.016
F20% : 0.018
F30% : 0.111
DISTRIBUTION
PPB : 0.0786175
VD : 0.773
BBB Penetration : 0.947
Fu : 0.873555
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.16
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.277
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.41
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.158
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.091
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MEDICINAL CHEMISTRY
QED : 0.42
SAscore : 3.553
Fsp : 0.75
MCE-18 : 14.286
NPscore : 1.143
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 : 0.012
H-HT : 0.106
DILI : 0.037
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.032
Skin Sensitization : 0.193
Carcinogencity : 0.019
Eye Corrosion : 0.005
Eye Irritation : 0.32
Respiratory Toxicity : 0.026
Bioconcentration Factor : 0.248
IGC50 : 1.013
LC50FM : 1.606
LC50DM : 2.881
NR-AR : 0.082
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.003
NR-ER : 0.295
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.004
SR-ARE : 0.029
SR-ATAD5 : 0.006
SR-HSE : 0.006
SR-MMP : 0.005
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
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 : 4.794
t1/2 : 0.71
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