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Details of : Achyranthine
Canonical Smiles : CN1CCC(C1)C(=O)O
Inchi Key : LJGFIWDOHOWUOY-UHFFFAOYSA-N
IUPAC : 1-methylpyrrolidine-3-carboxylic acid
Pubchem ID : 322598
Smiles : CN1CCC(C1)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 129.08
Volume : 129.717
Density : 0.995
nHA : 3
nHD : 1
nRot : 1
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 1
TPSA : 40.54
logS : 0.214
logP: -1.995
logD7.4 : -0.289
ABSORPTION
Caco-2 Permeability : -5.636
MDCK Permeability : 0.000402702
Pgp-inhibitor : 0.001
Pgp-substrate : 0.006
HIA : 0.225
F20% : 0.003
F30% : 0.041
DISTRIBUTION
PPB : 0.0940772
VD : 0.913
BBB Penetration : 0.912
Fu : 0.945203
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.097
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.437
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.231
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.567
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.046
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MEDICINAL CHEMISTRY
QED : 0.542
SAscore : 2.421
Fsp : 0.833
MCE-18 : 16.364
NPscore : -0.541
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 : 0.027
H-HT : 0.043
DILI : 0.024
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.113
FDAMDD : 0.025
Skin Sensitization : 0.362
Carcinogencity : 0.336
Eye Corrosion : 0.626
Eye Irritation : 0.897
Respiratory Toxicity : 0.539
Bioconcentration Factor : 0.203
IGC50 : 2.493
LC50FM : 3.049
LC50DM : 3.394
NR-AR : 0.212
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.002
NR-ER : 0.281
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.004
SR-ARE : 0.024
SR-ATAD5 : 0.009
SR-HSE : 0.006
SR-MMP : 0.005
SR-p53 : 0.007
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 : 8.071
t1/2 : 0.654
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