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Details of : (+)-11-β-hydroxyerysotrine[(+)-erythrartine]
Canonical Smiles : c1(c(cc2c(c1)[C@@]13N(C[C@@H]2O)CC=C1C=C[C@@H](C3)OC)OC)OC
Inchi Key : QWWCVLZNFFVFTR-OFIAAFPANA-N
IUPAC :
Pubchem ID :
Smiles : COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CCN3C[C@@H]2O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 329.16
Volume : 335.93
Density : 0.98
nHA : 5
nHD : 1
nRot : 3
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 3
TPSA : 51.16
logS : -1.943
logP: 1.119
logD7.4 : 1.222
ABSORPTION
Caco-2 Permeability : -4.937
MDCK Permeability : 0.0000177419
Pgp-inhibitor : 0.204
Pgp-substrate : 0.981
HIA : 0.014
F20% : 0.647
F30% : 0.044
DISTRIBUTION
PPB : 0.511241
VD : 2.771
BBB Penetration : 0.995
Fu : 0.334982
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.232
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.932
CYP 2C9 inhibitor : 0.152
CYP 2C9 substrate : 0.459
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.332
CYP 3A4 inhibitor : 0.327
CYP 3A4 substrate : 0.944
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MEDICINAL CHEMISTRY
QED : 0.921
SAscore : 4.803
Fsp : 0.474
MCE-18 : 101.857
NPscore : 2.672
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 : 0.513
H-HT : 0.896
DILI : 0.217
AMES Toxicity : 0.812
Rat Oral Acute Toxicity : 0.642
FDAMDD : 0.989
Skin Sensitization : 0.592
Carcinogencity : 0.742
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.948
Bioconcentration Factor : 0.852
IGC50 : 3.002
LC50FM : 5.184
LC50DM : 5.719
NR-AR : 0.139
NR-AR-LBD: 0.051
NR-AhR : 0.907
NR-Aromatase : 0.774
NR-ER : 0.102
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.007
SR-ARE : 0.503
SR-ATAD5 : 0.268
SR-HSE : 0.157
SR-MMP : 0.321
SR-p53 : 0.442
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 : 9.323
t1/2 : 0.602
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