|
Details of : (+)-11-hydroxy- epi-erythratidine
Canonical Smiles : COC=1C=C4C(=CC=1OC)[C@@]23C[C@@H](OC)[C@@H](O)C=C2CCN3CC4O
Inchi Key : WGVGFNFKHCOWNT-SLFZUYKTSA-N
IUPAC :
Pubchem ID :
Smiles : COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)[C@@H](O)C=C1CCN3CC2O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 347.17
Volume : 347.356
Density : 0.999
nHA : 6
nHD : 2
nRot : 3
nRing : 4
Max Ring : 17
nHet: 6
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 4
TPSA : 71.39
logS : -2.193
logP: 0.523
logD7.4 : 1.147
ABSORPTION
Caco-2 Permeability : -4.762
MDCK Permeability : 0.00000997557
Pgp-inhibitor : 0.261
Pgp-substrate : 0.995
HIA : 0.023
F20% : 0.452
F30% : 0.014
DISTRIBUTION
PPB : 0.451041
VD : 2.282
BBB Penetration : 0.897
Fu : 0.450801
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.338
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.397
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.515
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.932
|
|
MEDICINAL CHEMISTRY
QED : 0.805
SAscore : 4.817
Fsp : 0.579
MCE-18 : 108.8
NPscore : 2.332
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 : 0.047
H-HT : 0.283
DILI : 0.069
AMES Toxicity : 0.707
Rat Oral Acute Toxicity : 0.797
FDAMDD : 0.918
Skin Sensitization : 0.035
Carcinogencity : 0.798
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.956
Bioconcentration Factor : 0.299
IGC50 : 1.732
LC50FM : 3.175
LC50DM : 5.279
NR-AR : 0.465
NR-AR-LBD: 0.024
NR-AhR : 0.82
NR-Aromatase : 0.087
NR-ER : 0.126
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.007
SR-ARE : 0.287
SR-ATAD5 : 0.022
SR-HSE : 0.012
SR-MMP : 0.236
SR-p53 : 0.541
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 : 0
EXCRETION
CL : 7.124
t1/2 : 0.88
|
|