Canonical Smiles : CC1CC2C(C1CO)C(C(=O)O2)CO
Inchi Key : FNYPTQQTJGQJNF-BGKGJTHRSA-N
IUPAC : (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
Pubchem ID : 10375526
Smiles : CC1CC2OC(=O)C(CO)C2C1CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 200.1
Volume : 196.928
Density : 1.016
nHA : 4
nHD : 2
nRot : 2
nRing : 2
Max Ring : 8
nHet: 4
fChar : 0
nRig : 10
Flexibility : 0.2
Stereo Centers : 5
TPSA : 66.76
logS : -0.399
logP: -0.379
logD7.4 : 0.396
ABSORPTION
Caco-2 Permeability : -5.045
MDCK Permeability : 0.000472476
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.058
F20% : 0.011
F30% : 0.103
DISTRIBUTION
PPB : 0.0875768
VD : 0.78
BBB Penetration : 0.734
Fu : 0.79186
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.118
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.589
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.205
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.139
CYP 3A4 inhibitor : 0.032
CYP 3A4 substrate : 0.386
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MEDICINAL CHEMISTRY
QED : 0.605
SAscore : 4.348
Fsp : 0.9
MCE-18 : 31.579
NPscore : 3.064
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.307
DILI : 0.359
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.179
FDAMDD : 0.062
Skin Sensitization : 0.059
Carcinogencity : 0.081
Eye Corrosion : 0.003
Eye Irritation : 0.128
Respiratory Toxicity : 0.047
Bioconcentration Factor : 0.411
IGC50 : 1.832
LC50FM : 2.667
LC50DM : 3.256
NR-AR : 0.425
NR-AR-LBD: 0.024
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.191
NR-ER-LBD : 0.302
NR-PPAR-gamma : 0.003
SR-ARE : 0.031
SR-ATAD5 : 0.013
SR-HSE : 0.027
SR-MMP : 0.015
SR-p53 : 0.004
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 : 9.099
t1/2 : 0.704
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