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Plant List having: (1S,3R,4Sm5R)-1,3,4,5- Tetrahydroxycyclohexanecarboxylic acid | 1 | Phoenix sylvestris |
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Details of : (1S,3R,4Sm5R)-1,3,4,5- Tetrahydroxycyclohexanecarboxylic acid
Canonical Smiles : C1C(C(C(CC1(C(=O)O)O)O)O)O
Inchi Key : AAWZDTNXLSGCEK-LNVDRNJUSA-N
IUPAC : (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Pubchem ID : 6508
Smiles : O=C(O)C1(O)CC(O)C(O)C(O)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.06
Volume : 171.177
Density : 1.122
nHA : 6
nHD : 5
nRot : 1
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 118.22
logS : -0.397
logP: -1.94
logD7.4 : -1.481
ABSORPTION
Caco-2 Permeability : -6.115
MDCK Permeability : 0.00684161
Pgp-inhibitor : 0
Pgp-substrate : 0.137
HIA : 0.893
F20% : 0.645
F30% : 0.985
DISTRIBUTION
PPB : 0.121355
VD : 0.459
BBB Penetration : 0.831
Fu : 0.725219
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.053
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.068
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.107
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.318
SAscore : 3.598
Fsp : 0.857
MCE-18 : 29.231
NPscore : 2.249
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 : 0.019
H-HT : 0.146
DILI : 0.048
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.016
Skin Sensitization : 0.031
Carcinogencity : 0.005
Eye Corrosion : 0.003
Eye Irritation : 0.282
Respiratory Toxicity : 0.019
Bioconcentration Factor : -0.044
IGC50 : 1.554
LC50FM : 0.807
LC50DM : 2.758
NR-AR : 0.618
NR-AR-LBD: 0.048
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.178
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.009
SR-ARE : 0.022
SR-ATAD5 : 0.008
SR-HSE : 0.007
SR-MMP : 0.009
SR-p53 : 0.003
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 : 1.556
t1/2 : 0.671
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