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Details of : Hexanedioic acid
Canonical Smiles : C(CCC(=O)O)CC(=O)O
Inchi Key : WNLRTRBMVRJNCN-UHFFFAOYSA-N
IUPAC : hexanedioic acid
Pubchem ID : 196
Smiles : O=C(O)CCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.06
Volume : 142.22
Density : 1.027
nHA : 4
nHD : 2
nRot : 5
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 2.5
Stereo Centers : 0
TPSA : 74.6
logS : -0.051
logP: 0.22
logD7.4 : 2.242
ABSORPTION
Caco-2 Permeability : -5.866
MDCK Permeability : 0.000738284
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.166
F20% : 0.003
F30% : 0.676
DISTRIBUTION
PPB : 0.561349
VD : 0.254
BBB Penetration : 0.125
Fu : 0.484631
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.05
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.045
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.945
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.113
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.56
SAscore : 1.594
Fsp : 0.667
MCE-18 : 0
NPscore : 0.456
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 : 0.107
DILI : 0.05
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.016
Skin Sensitization : 0.122
Carcinogencity : 0.071
Eye Corrosion : 0.988
Eye Irritation : 0.982
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.086
IGC50 : 2.409
LC50FM : 3.082
LC50DM : 3.386
NR-AR : 0.018
NR-AR-LBD: 0.01
NR-AhR : 0.016
NR-Aromatase : 0.006
NR-ER : 0.073
NR-ER-LBD : 0.031
NR-PPAR-gamma : 0.793
SR-ARE : 0.09
SR-ATAD5 : 0.006
SR-HSE : 0.038
SR-MMP : 0.021
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 : 0
EXCRETION
CL : 3.928
t1/2 : 0.87
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