Canonical Smiles : C1Oc2=C(O1)C=C(C=C2)C(=O)O
Inchi Key : Vdvjgiyxdvpqlp-Uhfffaoysa-N
IUPAC : 1,3-Benzodioxole-5-Carboxylic Acid
Pubchem ID : 7196
Smiles : O=C(O)c1ccc2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 166.03
Volume : 154.426
Density : 1.075
nHA : 4
nHD : 1
nRot : 1
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 0
TPSA : 55.76
logS : -2.528
logP: 1.788
logD7.4 : 1.438
ABSORPTION
Caco-2 Permeability : -4.96
MDCK Permeability : 0.0000162233
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.008
F30% : 0.628
DISTRIBUTION
PPB : 0.768894
VD : 0.278
BBB Penetration : 0.362
Fu : 0.259419
METABOLISM
CYP 1A2 inhibitor : 0.369
CYP 1A2 substrate : 0.218
CYP 2C19 inhibitor : 0.052
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.082
CYP 2C9 substrate : 0.118
CYP 2D6 inhibitor : 0.169
CYP 2D6 substrate : 0.153
CYP 3A4 inhibitor : 0.089
CYP 3A4 substrate : 0.088
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MEDICINAL CHEMISTRY
QED : 0.679
SAscore : 1.694
Fsp : 0.125
MCE-18 : 22.222
NPscore : 0.056
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 : 0.042
H-HT : 0.431
DILI : 0.907
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.078
FDAMDD : 0.009
Skin Sensitization : 0.237
Carcinogencity : 0.842
Eye Corrosion : 0.057
Eye Irritation : 0.974
Respiratory Toxicity : 0.115
Bioconcentration Factor : 0.432
IGC50 : 2.588
LC50FM : 3.035
LC50DM : 3.196
NR-AR : 0.413
NR-AR-LBD: 0.273
NR-AhR : 0.643
NR-Aromatase : 0.004
NR-ER : 0.19
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.004
SR-ARE : 0.025
SR-ATAD5 : 0.197
SR-HSE : 0.108
SR-MMP : 0.014
SR-p53 : 0.058
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.023
t1/2 : 0.888
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