Canonical Smiles : Cn1C(C(C(C1=O)O)C2=Cc=Cc=C2)C(C3=Cc=Cc=C3)O
Inchi Key : Wgygszoqgyrgip-Mwdxbvqzsa-N
IUPAC : (3R,4S,5S)-3-Hydroxy-5-[(R)-Hydroxy(Phenyl)Methyl]-1-Methyl-4-Phenylpyrrolidin-2-One
Pubchem ID : 128412
Smiles : CN1C(=O)C(O)C(c2ccccc2)C1C(O)c1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 297.14
Volume : 313.127
Density : 0.949
nHA : 4
nHD : 2
nRot : 3
nRing : 3
Max Ring : 6
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 4
TPSA : 60.77
logS : -2.294
logP: 1.717
logD7.4 : 1.42
ABSORPTION
Caco-2 Permeability : -5.017
MDCK Permeability : 0.0000929428
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.315
F20% : 0.331
F30% : 0.004
DISTRIBUTION
PPB : 0.75763
VD : 1.729
BBB Penetration : 0.946
Fu : 0.30804
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.222
CYP 2C19 inhibitor : 0.083
CYP 2C19 substrate : 0.804
CYP 2C9 inhibitor : 0.053
CYP 2C9 substrate : 0.126
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.362
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.735
|
|
MEDICINAL CHEMISTRY
QED : 0.906
SAscore : 3.47
Fsp : 0.278
MCE-18 : 55.435
NPscore : 1.039
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 : 0.024
H-HT : 0.077
DILI : 0.692
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.345
FDAMDD : 0.115
Skin Sensitization : 0.043
Carcinogencity : 0.067
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.046
Bioconcentration Factor : 0.598
IGC50 : 2.862
LC50FM : 3.814
LC50DM : 5.302
NR-AR : 0.014
NR-AR-LBD: 0.007
NR-AhR : 0.008
NR-Aromatase : 0.023
NR-ER : 0.205
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.002
SR-ARE : 0.033
SR-ATAD5 : 0.032
SR-HSE : 0.008
SR-MMP : 0.105
SR-p53 : 0.006
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 : 1.005
t1/2 : 0.384
|