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Details of : 5-Hydroxymethylfurfural
Canonical Smiles : C1=C(OC(=C1)C=O)CO
Inchi Key : NOEGNKMFWQHSLB-UHFFFAOYSA-N
IUPAC : 5-(hydroxymethyl)furan-2-carbaldehyde
Pubchem ID : 237332
Smiles : C1=C(OC(=C1)C=O)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 126.03
Volume : 122.237
Density : 1.031
nHA : 3
nHD : 1
nRot : 2
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 50.44
logS : -0.287
logP: 0.148
logD7.4 : 0.544
ABSORPTION
Caco-2 Permeability : -4.677
MDCK Permeability : 0.0000353028
Pgp-inhibitor : 0.001
Pgp-substrate : 0.214
HIA : 0.013
F20% : 0.444
F30% : 0.738
DISTRIBUTION
PPB : 0.503567
VD : 0.876
BBB Penetration : 0.787
Fu : 0.751835
METABOLISM
CYP 1A2 inhibitor : 0.473
CYP 1A2 substrate : 0.117
CYP 2C19 inhibitor : 0.052
CYP 2C19 substrate : 0.101
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.487
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.684
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.231
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MEDICINAL CHEMISTRY
QED : 0.59
SAscore : 2.491
Fsp : 0.167
MCE-18 : 5
NPscore : 0.618
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 : 0.03
H-HT : 0.141
DILI : 0.177
AMES Toxicity : 0.866
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.011
Skin Sensitization : 0.274
Carcinogencity : 0.922
Eye Corrosion : 0.198
Eye Irritation : 0.986
Respiratory Toxicity : 0.319
Bioconcentration Factor : 0.553
IGC50 : 2.674
LC50FM : 3.412
LC50DM : 3.217
NR-AR : 0.023
NR-AR-LBD: 0.017
NR-AhR : 0.007
NR-Aromatase : 0.008
NR-ER : 0.111
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.005
SR-ARE : 0.192
SR-ATAD5 : 0.051
SR-HSE : 0.016
SR-MMP : 0.006
SR-p53 : 0.03
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 : 7.185
t1/2 : 0.876
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