Canonical Smiles : C1COC=C1
Inchi Key : JKTCBAGSMQIFNL-UHFFFAOYSA-N
IUPAC : 2,3-dihydrofuran
Pubchem ID : 70934
Smiles : C1COC=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 70.04
Volume : 75.338
Density : 0.93
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 5
nHet: 1
fChar : 0
nRig : 5
Flexibility : 0
Stereo Centers : 0
TPSA : 9.23
logS : -0.293
logP: 0.251
logD7.4 : 0.726
ABSORPTION
Caco-2 Permeability : -4.349
MDCK Permeability : 0.0000271072
Pgp-inhibitor : 0
Pgp-substrate : 0.023
HIA : 0.003
F20% : 0.002
F30% : 0.176
DISTRIBUTION
PPB : 0.187205
VD : 1.524
BBB Penetration : 0.99
Fu : 0.783796
METABOLISM
CYP 1A2 inhibitor : 0.718
CYP 1A2 substrate : 0.566
CYP 2C19 inhibitor : 0.116
CYP 2C19 substrate : 0.831
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.324
CYP 2D6 inhibitor : 0.045
CYP 2D6 substrate : 0.671
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.31
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MEDICINAL CHEMISTRY
QED : 0.412
SAscore : 3.91
Fsp : 0.5
MCE-18 : 5
NPscore : 0.883
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 : 0.023
H-HT : 0.339
DILI : 0.027
AMES Toxicity : 0.087
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.402
Skin Sensitization : 0.94
Carcinogencity : 0.961
Eye Corrosion : 0.719
Eye Irritation : 0.988
Respiratory Toxicity : 0.412
Bioconcentration Factor : 0.365
IGC50 : 1.804
LC50FM : 2.572
LC50DM : 3.518
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.056
NR-Aromatase : 0.008
NR-ER : 0.12
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.031
SR-ATAD5 : 0.023
SR-HSE : 0.096
SR-MMP : 0.005
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 3
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.651
t1/2 : 0.765
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