Canonical Smiles : C1Oc2=C(O1)C=C(C=C2)C=Cc=Cc(=O)O
Inchi Key : Rhbgitbparbdph-Zpuqhviosa-N
IUPAC : (2E,4E)-5-(1,3-Benzodioxol-5-Yl)Penta-2,4-Dienoic Acid
Pubchem ID : 5370536
Smiles : O=C(O)C=CC=Cc1ccc2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.06
Volume : 218.338
Density : 0.999
nHA : 4
nHD : 1
nRot : 3
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 13
Flexibility : 0.231
Stereo Centers : 0
TPSA : 55.76
logS : -2.943
logP: 2.701
logD7.4 : 3.699
ABSORPTION
Caco-2 Permeability : -4.676
MDCK Permeability : 0.0000188911
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.333
F30% : 0.58
DISTRIBUTION
PPB : 0.954929
VD : 0.404
BBB Penetration : 0.504
Fu : 0.0383224
METABOLISM
CYP 1A2 inhibitor : 0.551
CYP 1A2 substrate : 0.143
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.322
CYP 2C9 substrate : 0.314
CYP 2D6 inhibitor : 0.127
CYP 2D6 substrate : 0.38
CYP 3A4 inhibitor : 0.037
CYP 3A4 substrate : 0.131
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MEDICINAL CHEMISTRY
QED : 0.623
SAscore : 2.343
Fsp : 0.083
MCE-18 : 21.538
NPscore : 0.919
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.116
H-HT : 0.84
DILI : 0.35
AMES Toxicity : 0.938
Rat Oral Acute Toxicity : 0.606
FDAMDD : 0.887
Skin Sensitization : 0.961
Carcinogencity : 0.747
Eye Corrosion : 0.031
Eye Irritation : 0.638
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.479
IGC50 : 3.338
LC50FM : 3.947
LC50DM : 4.234
NR-AR : 0.843
NR-AR-LBD: 0.666
NR-AhR : 0.679
NR-Aromatase : 0.039
NR-ER : 0.587
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.016
SR-ARE : 0.915
SR-ATAD5 : 0.389
SR-HSE : 0.642
SR-MMP : 0.161
SR-p53 : 0.915
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 9.807
t1/2 : 0.838
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