|
Details of : 4-Methyl-Heptanedioic Acid
Canonical Smiles : Ccccccccccccccccccccc(=O)Nc(C)(Ccc(=O)O)Ccc(=O)O
Inchi Key : Pqrbsefazjvzoa-Uhfffaoysa-N
IUPAC : 4-(Henicosanoylamino)-4-Methylheptanedioic Acid
Pubchem ID : 54584286
Smiles : CCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 497.41
Volume : 557.179
Density : 0.893
nHA : 6
nHD : 3
nRot : 27
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 3
Flexibility : 9
Stereo Centers : 0
TPSA : 103.7
logS : -3.189
logP: 8.134
logD7.4 : 3.408
ABSORPTION
Caco-2 Permeability : -5.329
MDCK Permeability : 0.0000248115
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.01
F20% : 0.74
F30% : 0.992
DISTRIBUTION
PPB : 0.975572
VD : 0.729
BBB Penetration : 0.001
Fu : 0.00449854
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.171
CYP 2C19 inhibitor : 0.094
CYP 2C19 substrate : 0.079
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.997
CYP 2D6 inhibitor : 0.043
CYP 2D6 substrate : 0.071
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.004
|
|
MEDICINAL CHEMISTRY
QED : 0.105
SAscore : 2.483
Fsp : 0.897
MCE-18 : 0
NPscore : 0.065
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.065
DILI : 0.032
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.02
Skin Sensitization : 0.799
Carcinogencity : 0.115
Eye Corrosion : 0.671
Eye Irritation : 0.512
Respiratory Toxicity : 0.192
Bioconcentration Factor : 0.664
IGC50 : 5.087
LC50FM : 3.516
LC50DM : 4.256
NR-AR : 0.729
NR-AR-LBD: 0.002
NR-AhR : 0.022
NR-Aromatase : 0.014
NR-ER : 0.274
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.951
SR-ARE : 0.525
SR-ATAD5 : 0.001
SR-HSE : 0.128
SR-MMP : 0.281
SR-p53 : 0.157
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 : 1.385
t1/2 : 0.675
|
|