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Details of : Furfuryl Alcohol
Canonical Smiles : C1=Coc(=C1)Co
Inchi Key : Xpfvyqjuaunwiw-Uhfffaoysa-N
IUPAC : Furan-2-Ylmethanol
Pubchem ID : 7361
Smiles : OCc1ccco1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 98.04
Volume : 98.787
Density : 0.992
nHA : 2
nHD : 1
nRot : 1
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 5
Flexibility : 0.2
Stereo Centers : 0
TPSA : 33.37
logS : 0.231
logP: 0.354
logD7.4 : 0.795
ABSORPTION
Caco-2 Permeability : -4.367
MDCK Permeability : 0.000107912
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.009
F20% : 0.07
F30% : 0.01
DISTRIBUTION
PPB : 0.661124
VD : 3.282
BBB Penetration : 0.931
Fu : 0.619087
METABOLISM
CYP 1A2 inhibitor : 0.528
CYP 1A2 substrate : 0.24
CYP 2C19 inhibitor : 0.089
CYP 2C19 substrate : 0.27
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.11
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.485
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.271
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MEDICINAL CHEMISTRY
QED : 0.562
SAscore : 2.19
Fsp : 0.2
MCE-18 : 4
NPscore : -0.108
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 : 0.047
H-HT : 0.122
DILI : 0.23
AMES Toxicity : 0.11
Rat Oral Acute Toxicity : 0.824
FDAMDD : 0.014
Skin Sensitization : 0.379
Carcinogencity : 0.851
Eye Corrosion : 0.228
Eye Irritation : 0.989
Respiratory Toxicity : 0.776
Bioconcentration Factor : 0.421
IGC50 : 1.546
LC50FM : 2.899
LC50DM : 2.702
NR-AR : 0.066
NR-AR-LBD: 0.009
NR-AhR : 0.012
NR-Aromatase : 0.005
NR-ER : 0.114
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.002
SR-ARE : 0.038
SR-ATAD5 : 0.014
SR-HSE : 0.106
SR-MMP : 0.007
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.128
t1/2 : 0.898
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