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Details of : Dicrotalic-Acid
Canonical Smiles : Cc(Cc(=O)O)(Cc(=O)O)O
Inchi Key : Npoaotpxwnwtsh-Uhfffaoysa-N
IUPAC : 3-Hydroxy-3-Methylpentanedioic Acid
Pubchem ID : 1662
Smiles : CC(O)(CC(=O)O)CC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.05
Volume : 151.011
Density : 1.073
nHA : 5
nHD : 3
nRot : 4
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 0
TPSA : 94.83
logS : 0.429
logP: -0.66
logD7.4 : -0.761
ABSORPTION
Caco-2 Permeability : -5.995
MDCK Permeability : 0.00287589
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.216
F20% : 0.009
F30% : 0.001
DISTRIBUTION
PPB : 0.176103
VD : 0.302
BBB Penetration : 0.122
Fu : 0.671339
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.035
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.9
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.139
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.527
SAscore : 2.397
Fsp : 0.667
MCE-18 : 0
NPscore : 1.097
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 : 0.004
H-HT : 0.079
DILI : 0.339
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.013
Skin Sensitization : 0.174
Carcinogencity : 0.028
Eye Corrosion : 0.967
Eye Irritation : 0.981
Respiratory Toxicity : 0.02
Bioconcentration Factor : -0.09
IGC50 : 2.076
LC50FM : 1.731
LC50DM : 2.326
NR-AR : 0.019
NR-AR-LBD: 0.012
NR-AhR : 0.014
NR-Aromatase : 0.004
NR-ER : 0.075
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.257
SR-ARE : 0.029
SR-ATAD5 : 0.005
SR-HSE : 0.014
SR-MMP : 0.016
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.799
t1/2 : 0.792
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