Canonical Smiles : C(C(C(C(C=O)O)O)O)Op(=O)(O)O
Inchi Key : Ppqronhoshzgfq-Wdczjndasa-N
IUPAC : [(2R,3R,4S)-2,3,4-Trihydroxy-5-Oxopentyl] Dihydrogen Phosphate
Pubchem ID : 188324
Smiles : O=C(C(O)CO)C(O)CO[PH](=O)(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 230.02
Volume : 182.549
Density : 1.26
nHA : 8
nHD : 4
nRot : 6
nRing : 0
Max Ring : 0
nHet: 9
fChar : 0
nRig : 3
Flexibility : 2
Stereo Centers : 2
TPSA : 141.36
logS : 0.002
logP: -2.681
logD7.4 : -1.996
ABSORPTION
Caco-2 Permeability : -5.813
MDCK Permeability : 0.00368403
Pgp-inhibitor : 0.004
Pgp-substrate : 0.039
HIA : 0.186
F20% : 0.957
F30% : 0.99
DISTRIBUTION
PPB : 0.0843832
VD : 0.335
BBB Penetration : 0.565
Fu : 0.849696
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.034
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.216
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.113
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.007
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MEDICINAL CHEMISTRY
QED : 0.368
SAscore : 5.236
Fsp : 0.8
MCE-18 : 6
NPscore : 0.797
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.089
DILI : 0.344
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.477
Skin Sensitization : 0.238
Carcinogencity : 0.026
Eye Corrosion : 0.014
Eye Irritation : 0.164
Respiratory Toxicity : 0.187
Bioconcentration Factor : 0.141
IGC50 : 1.612
LC50FM : 3.029
LC50DM : 2.906
NR-AR : 0.018
NR-AR-LBD: 0.01
NR-AhR : 0.001
NR-Aromatase : 0.001
NR-ER : 0.033
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.001
SR-ARE : 0.001
SR-ATAD5 : 0.005
SR-HSE : 0.002
SR-MMP : 0.007
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.324
t1/2 : 0.917
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