Canonical Smiles : Coc1=C(C=Cc(=C1)C=Cco)Oc(Co)C(C2=Cc(=C(C=C2)Oc3C(C(C(C(O3)Co)O)O)O)Oc)O
Inchi Key : Whkmpwqxesjapi-Dtfcwuhssa-N
IUPAC : (2S,3R,4S,5S,6R)-2-[4-[1,3-Dihydroxy-2-[4-[(E)-3-Hydroxyprop-1-Enyl]-2-Methoxyphenoxy]Propyl]-2-Methoxyphenoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Pubchem ID : 101601468
Smiles : COc1cc(C=CCO)ccc1OC(CO)C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 538.21
Volume : 519.61
Density : 1.036
nHA : 12
nHD : 7
nRot : 12
nRing : 3
Max Ring : 6
nHet: 12
fChar : 0
nRig : 19
Flexibility : 0.632
Stereo Centers : 7
TPSA : 187.76
logS : -2.053
logP: -0.556
logD7.4 : 0.602
ABSORPTION
Caco-2 Permeability : -5.844
MDCK Permeability : 0.000109173
Pgp-inhibitor : 0.002
Pgp-substrate : 0.939
HIA : 0.886
F20% : 0.398
F30% : 0.986
DISTRIBUTION
PPB : 0.371437
VD : 0.347
BBB Penetration : 0.536
Fu : 0.237796
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.083
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.752
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.331
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.368
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.069
|
|
MEDICINAL CHEMISTRY
QED : 0.181
SAscore : 4.243
Fsp : 0.462
MCE-18 : 71.789
NPscore : 1.681
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.144
H-HT : 0.123
DILI : 0.235
AMES Toxicity : 0.088
Rat Oral Acute Toxicity : 0.04
FDAMDD : 0.01
Skin Sensitization : 0.038
Carcinogencity : 0.138
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.004
Bioconcentration Factor : 0.547
IGC50 : 2.497
LC50FM : 3.154
LC50DM : 3.386
NR-AR : 0.757
NR-AR-LBD: 0.309
NR-AhR : 0.061
NR-Aromatase : 0.789
NR-ER : 0.172
NR-ER-LBD : 0.268
NR-PPAR-gamma : 0.007
SR-ARE : 0.327
SR-ATAD5 : 0.351
SR-HSE : 0.019
SR-MMP : 0.13
SR-p53 : 0.271
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.222
t1/2 : 0.597
|