Canonical Smiles : Cc1(Coc(=O)C1O)C
Inchi Key : Serhxtvxhnvdka-Bypyzucnsa-N
IUPAC : (3R)-3-Hydroxy-4,4-Dimethyloxolan-2-One
Pubchem ID : 439368
Smiles : CC1(C)COC(=O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 130.06
Volume : 127.51
Density : 1.02
nHA : 3
nHD : 1
nRot : 0
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 1
TPSA : 46.53
logS : -1.077
logP: 0.763
logD7.4 : 0.759
ABSORPTION
Caco-2 Permeability : -4.507
MDCK Permeability : 0.0000906896
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.008
F20% : 0.005
F30% : 0.001
DISTRIBUTION
PPB : 0.241923
VD : 0.762
BBB Penetration : 0.879
Fu : 0.848724
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.135
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.818
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.476
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.608
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.185
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MEDICINAL CHEMISTRY
QED : 0.467
SAscore : 3.636
Fsp : 0.833
MCE-18 : 20.364
NPscore : 2.375
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.032
DILI : 0.097
AMES Toxicity : 0.122
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.057
Skin Sensitization : 0.293
Carcinogencity : 0.03
Eye Corrosion : 0.605
Eye Irritation : 0.956
Respiratory Toxicity : 0.356
Bioconcentration Factor : 0.559
IGC50 : 2.061
LC50FM : 3.453
LC50DM : 4.201
NR-AR : 0.163
NR-AR-LBD: 0.008
NR-AhR : 0.014
NR-Aromatase : 0.011
NR-ER : 0.063
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.004
SR-ARE : 0.019
SR-ATAD5 : 0.006
SR-HSE : 0.021
SR-MMP : 0.011
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 3
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 : 6
t1/2 : 0.694
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