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Details of : pyran-4-carboxylic acid
Canonical Smiles : C1C=C(C=CO1)C(=O)O
Inchi Key : MSRAZUGPWHWDHN-UHFFFAOYSA-N
IUPAC : 2H-pyran-4-carboxylic acid
Pubchem ID : 20039212
Smiles : O=C(O)C1=CCOC=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 126.03
Volume : 122.237
Density : 1.031
nHA : 3
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 46.53
logS : -0.153
logP: 0.071
logD7.4 : 1.455
ABSORPTION
Caco-2 Permeability : -5.016
MDCK Permeability : 0.0000207109
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.092
F20% : 0.559
F30% : 0.816
DISTRIBUTION
PPB : 0.417433
VD : 0.391
BBB Penetration : 0.428
Fu : 0.685921
METABOLISM
CYP 1A2 inhibitor : 0.041
CYP 1A2 substrate : 0.075
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.046
CYP 2C9 substrate : 0.152
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.196
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.156
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MEDICINAL CHEMISTRY
QED : 0.557
SAscore : 3.575
Fsp : 0.167
MCE-18 : 6.429
NPscore : 1.185
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 : 0.032
H-HT : 0.9
DILI : 0.53
AMES Toxicity : 0.738
Rat Oral Acute Toxicity : 0.267
FDAMDD : 0.509
Skin Sensitization : 0.945
Carcinogencity : 0.942
Eye Corrosion : 0.018
Eye Irritation : 0.861
Respiratory Toxicity : 0.25
Bioconcentration Factor : 0.075
IGC50 : 2.209
LC50FM : 3.131
LC50DM : 3.469
NR-AR : 0.012
NR-AR-LBD: 0.01
NR-AhR : 0.099
NR-Aromatase : 0.008
NR-ER : 0.164
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.005
SR-ARE : 0.435
SR-ATAD5 : 0.06
SR-HSE : 0.294
SR-MMP : 0.024
SR-p53 : 0.09
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.112
t1/2 : 0.875
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