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Details of : 1-Allohydroxyproline
Canonical Smiles : C1C(CNC1C(=O)O)O
Inchi Key : PMMYEEVYMWASQN-UHFFFAOYSA-N
IUPAC : 4-hydroxypyrrolidine-2-carboxylic acid
Pubchem ID : 825
Smiles : O=C(O)C1CC(O)CN1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 131.06
Volume : 121.211
Density : 1.081
nHA : 4
nHD : 3
nRot : 1
nRing : 1
Max Ring : 5
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 2
TPSA : 69.56
logS : -0.143
logP: -2.488
logD7.4 : -1.335
ABSORPTION
Caco-2 Permeability : -6.02
MDCK Permeability : 0.00106598
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.232
F20% : 0.038
F30% : 0.789
DISTRIBUTION
PPB : 0.086471
VD : 0.457
BBB Penetration : 0.476
Fu : 0.9061
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.054
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.311
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.199
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.02
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MEDICINAL CHEMISTRY
QED : 0.418
SAscore : 3.31
Fsp : 0.8
MCE-18 : 17.333
NPscore : 1.414
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 : 0.015
H-HT : 0.154
DILI : 0.024
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.074
FDAMDD : 0.685
Skin Sensitization : 0.27
Carcinogencity : 0.089
Eye Corrosion : 0.018
Eye Irritation : 0.181
Respiratory Toxicity : 0.363
Bioconcentration Factor : 0.219
IGC50 : 2.263
LC50FM : 3.203
LC50DM : 3.52
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.002
NR-ER : 0.154
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.006
SR-ARE : 0.014
SR-ATAD5 : 0.005
SR-HSE : 0.004
SR-MMP : 0.005
SR-p53 : 0.01
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 : 5.056
t1/2 : 0.716
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