Canonical Smiles : C1=COC(=C1)C=O
Inchi Key : HYBBIBNJHNGZAN-UHFFFAOYSA-N
IUPAC : furan-2-carbaldehyde
Pubchem ID : 7362
Smiles : C1=COC(=C1)C=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 96.02
Volume : 96.151
Density : 0.999
nHA : 2
nHD : 0
nRot : 1
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 30.21
logS : -0.525
logP: 0.815
logD7.4 : 0.925
ABSORPTION
Caco-2 Permeability : -4.361
MDCK Permeability : 0.000018266
Pgp-inhibitor : 0
Pgp-substrate : 0.045
HIA : 0.01
F20% : 0.008
F30% : 0.008
DISTRIBUTION
PPB : 0.74371
VD : 1.892
BBB Penetration : 0.982
Fu : 0.479313
METABOLISM
CYP 1A2 inhibitor : 0.748
CYP 1A2 substrate : 0.122
CYP 2C19 inhibitor : 0.122
CYP 2C19 substrate : 0.112
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.269
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.483
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.22
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MEDICINAL CHEMISTRY
QED : 0.49
SAscore : 2.416
Fsp : 0
MCE-18 : 4
NPscore : -0.313
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.079
H-HT : 0.056
DILI : 0.054
AMES Toxicity : 0.723
Rat Oral Acute Toxicity : 0.91
FDAMDD : 0.024
Skin Sensitization : 0.17
Carcinogencity : 0.844
Eye Corrosion : 0.977
Eye Irritation : 0.995
Respiratory Toxicity : 0.947
Bioconcentration Factor : 0.537
IGC50 : 3.059
LC50FM : 3.836
LC50DM : 4.041
NR-AR : 0.016
NR-AR-LBD: 0.01
NR-AhR : 0.011
NR-Aromatase : 0.006
NR-ER : 0.213
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.006
SR-ARE : 0.048
SR-ATAD5 : 0.022
SR-HSE : 0.017
SR-MMP : 0.009
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.541
t1/2 : 0.829
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