Canonical Smiles : Cc(=O)Occ1C(C(C(C(O1)Oc2=Cc=C(C=C2)O)O)O)O
Inchi Key : Xabutyxahymcdk-Uhfffaoysa-N
IUPAC : [3,4,5-Trihydroxy-6-(4-Hydroxyphenoxy)Oxan-2-Yl]Methyl Acetate
Pubchem ID : 14542705
Smiles : CC(=O)OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.1
Volume : 293.363
Density : 1.071
nHA : 8
nHD : 4
nRot : 5
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 13
Flexibility : 0.385
Stereo Centers : 5
TPSA : 125.68
logS : -1.517
logP: -0.662
logD7.4 : 0.539
ABSORPTION
Caco-2 Permeability : -5.823
MDCK Permeability : 0.000185992
Pgp-inhibitor : 0.001
Pgp-substrate : 0.088
HIA : 0.859
F20% : 0.009
F30% : 0.965
DISTRIBUTION
PPB : 0.214051
VD : 0.376
BBB Penetration : 0.627
Fu : 0.697671
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.043
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.233
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.397
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.306
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.06
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MEDICINAL CHEMISTRY
QED : 0.529
SAscore : 3.411
Fsp : 0.5
MCE-18 : 48.667
NPscore : 1.933
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.029
DILI : 0.17
AMES Toxicity : 0.425
Rat Oral Acute Toxicity : 0.168
FDAMDD : 0.004
Skin Sensitization : 0.058
Carcinogencity : 0.852
Eye Corrosion : 0.003
Eye Irritation : 0.031
Respiratory Toxicity : 0.024
Bioconcentration Factor : 0.557
IGC50 : 3.677
LC50FM : 3.791
LC50DM : 4.83
NR-AR : 0.124
NR-AR-LBD: 0.236
NR-AhR : 0.049
NR-Aromatase : 0.009
NR-ER : 0.103
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.005
SR-ARE : 0.037
SR-ATAD5 : 0.097
SR-HSE : 0.051
SR-MMP : 0.117
SR-p53 : 0.499
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.308
t1/2 : 0.658
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