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Details of : 2-Hydroxy-4-isopropyl-1-me
Canonical Smiles : CC(C)C(CC(C(=O)O)O)CC(=O)O
Inchi Key : YLWHUNHOVMGZJR-UHFFFAOYSA-N
IUPAC : 2-hydroxy-4-propan-2-ylhexanedioic acid
Pubchem ID : 86098790
Smiles : CC(C)C(CC(=O)O)CC(=O)C(O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.1
Volume : 202.899
Density : 1.006
nHA : 5
nHD : 3
nRot : 6
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 3
Stereo Centers : 1
TPSA : 94.83
logS : -0.467
logP: -0.017
logD7.4 : -0.99
ABSORPTION
Caco-2 Permeability : -5.759
MDCK Permeability : 0.00538587
Pgp-inhibitor : 0.001
Pgp-substrate : 0.122
HIA : 0.024
F20% : 0.004
F30% : 0.013
DISTRIBUTION
PPB : 0.368982
VD : 0.27
BBB Penetration : 0.654
Fu : 0.678666
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.065
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.108
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.913
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.139
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.07
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MEDICINAL CHEMISTRY
QED : 0.529
SAscore : 3.378
Fsp : 0.778
MCE-18 : 5
NPscore : 0.848
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.209
DILI : 0.569
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.081
Skin Sensitization : 0.324
Carcinogencity : 0.067
Eye Corrosion : 0.189
Eye Irritation : 0.982
Respiratory Toxicity : 0.07
Bioconcentration Factor : 0.104
IGC50 : 1.59
LC50FM : 3.575
LC50DM : 2.873
NR-AR : 0.191
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.004
NR-ER : 0.098
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.007
SR-ARE : 0.018
SR-ATAD5 : 0.005
SR-HSE : 0.005
SR-MMP : 0.015
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.728
t1/2 : 0.917
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