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Details of : 1-FURFURYLPYRROLE
Canonical Smiles : C1=CN(C=C1)CC2=CC=CO2
Inchi Key : BTBFUBUCCJKJOZ-UHFFFAOYSA-N
IUPAC : 1-(furan-2-ylmethyl)pyrrole
Pubchem ID : 15037
Smiles : c1coc(Cn2cccc2)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 147.07
Volume : 156.349
Density : 0.941
nHA : 2
nHD : 0
nRot : 2
nRing : 2
Max Ring : 5
nHet: 2
fChar : 0
nRig : 10
Flexibility : 0.2
Stereo Centers : 0
TPSA : 18.07
logS : -2.188
logP: 2.138
logD7.4 : 2.842
ABSORPTION
Caco-2 Permeability : -4.179
MDCK Permeability : 0.0000340924
Pgp-inhibitor : 0
Pgp-substrate : 0.33
HIA : 0.025
F20% : 0.992
F30% : 0.021
DISTRIBUTION
PPB : 0.72298
VD : 2.686
BBB Penetration : 0.913
Fu : 0.406961
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.195
CYP 2C19 inhibitor : 0.933
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.435
CYP 2C9 substrate : 0.07
CYP 2D6 inhibitor : 0.28
CYP 2D6 substrate : 0.249
CYP 3A4 inhibitor : 0.119
CYP 3A4 substrate : 0.25
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MEDICINAL CHEMISTRY
QED : 0.636
SAscore : 2.265
Fsp : 0.111
MCE-18 : 8
NPscore : -1.6
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 : 0.051
H-HT : 0.172
DILI : 0.661
AMES Toxicity : 0.204
Rat Oral Acute Toxicity : 0.758
FDAMDD : 0.058
Skin Sensitization : 0.402
Carcinogencity : 0.896
Eye Corrosion : 0.53
Eye Irritation : 0.967
Respiratory Toxicity : 0.302
Bioconcentration Factor : 0.642
IGC50 : 1.902
LC50FM : 3.1
LC50DM : 2.574
NR-AR : 0.01
NR-AR-LBD: 0.01
NR-AhR : 0.018
NR-Aromatase : 0.007
NR-ER : 0.062
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.002
SR-ARE : 0.241
SR-ATAD5 : 0.009
SR-HSE : 0.865
SR-MMP : 0.024
SR-p53 : 0.005
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 : 2
EXCRETION
CL : 14.461
t1/2 : 0.869
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