Canonical Smiles : CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C
Inchi Key : JPDORDSJPIKURD-JJWOIWCPSA-N
IUPAC : 4-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
Pubchem ID : 53360432
Smiles : CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.15
Volume : 348.383
Density : 0.982
nHA : 5
nHD : 1
nRot : 3
nRing : 4
Max Ring : 9
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 4
TPSA : 57.15
logS : -5.544
logP: 3.831
logD7.4 : 3.678
ABSORPTION
Caco-2 Permeability : -4.777
MDCK Permeability : 0.000026943
Pgp-inhibitor : 0.2
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.003
F30% : 0.047
DISTRIBUTION
PPB : 0.977882
VD : 1.49
BBB Penetration : 0.088
Fu : 0.0104652
METABOLISM
CYP 1A2 inhibitor : 0.398
CYP 1A2 substrate : 0.816
CYP 2C19 inhibitor : 0.963
CYP 2C19 substrate : 0.786
CYP 2C9 inhibitor : 0.892
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.929
CYP 2D6 substrate : 0.92
CYP 3A4 inhibitor : 0.954
CYP 3A4 substrate : 0.714
|
|
MEDICINAL CHEMISTRY
QED : 0.905
SAscore : 3.468
Fsp : 0.4
MCE-18 : 73.857
NPscore : 1.116
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.147
DILI : 0.104
AMES Toxicity : 0.245
Rat Oral Acute Toxicity : 0.294
FDAMDD : 0.293
Skin Sensitization : 0.142
Carcinogencity : 0.852
Eye Corrosion : 0.003
Eye Irritation : 0.277
Respiratory Toxicity : 0.68
Bioconcentration Factor : 2.721
IGC50 : 4.942
LC50FM : 5.634
LC50DM : 6.647
NR-AR : 0.09
NR-AR-LBD: 0.137
NR-AhR : 0.849
NR-Aromatase : 0.71
NR-ER : 0.45
NR-ER-LBD : 0.8
NR-PPAR-gamma : 0.004
SR-ARE : 0.161
SR-ATAD5 : 0.135
SR-HSE : 0.462
SR-MMP : 0.823
SR-p53 : 0.831
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.645
t1/2 : 0.122
|