Canonical Smiles : Coc1=Cc(=Cc(=C1Oc)Oc)Cc2C(Coc2O)Cc3=Cc4=C(C=C3)Oco4
Inchi Key : Socnbzcagnyaed-Uhfffaoysa-N
IUPAC : 4-(1,3-Benzodioxol-5-Ylmethyl)-3-[(3,4,5-Trimethoxyphenyl)Methyl]Oxolan-2-Ol
Pubchem ID : 44575537
Smiles : COc1cc(CC2C(Cc3ccc4c(c3)OCO4)COC2O)cc(OC)c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 402.17
Volume : 400.555
Density : 1.004
nHA : 7
nHD : 1
nRot : 7
nRing : 4
Max Ring : 9
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.333
Stereo Centers : 3
TPSA : 75.61
logS : -4.398
logP: 2.639
logD7.4 : 3.131
ABSORPTION
Caco-2 Permeability : -4.787
MDCK Permeability : 0.0000391146
Pgp-inhibitor : 0.986
Pgp-substrate : 0.047
HIA : 0.002
F20% : 0.004
F30% : 0.014
DISTRIBUTION
PPB : 0.960369
VD : 0.892
BBB Penetration : 0.086
Fu : 0.0295081
METABOLISM
CYP 1A2 inhibitor : 0.453
CYP 1A2 substrate : 0.908
CYP 2C19 inhibitor : 0.829
CYP 2C19 substrate : 0.916
CYP 2C9 inhibitor : 0.359
CYP 2C9 substrate : 0.824
CYP 2D6 inhibitor : 0.899
CYP 2D6 substrate : 0.925
CYP 3A4 inhibitor : 0.97
CYP 3A4 substrate : 0.909
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MEDICINAL CHEMISTRY
QED : 0.763
SAscore : 3.511
Fsp : 0.455
MCE-18 : 72.875
NPscore : 1.319
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.304
H-HT : 0.157
DILI : 0.578
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.28
Skin Sensitization : 0.831
Carcinogencity : 0.849
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.067
Bioconcentration Factor : 2.996
IGC50 : 4.242
LC50FM : 5.041
LC50DM : 6.738
NR-AR : 0.389
NR-AR-LBD: 0.167
NR-AhR : 0.814
NR-Aromatase : 0.528
NR-ER : 0.104
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.001
SR-ARE : 0.132
SR-ATAD5 : 0.544
SR-HSE : 0.051
SR-MMP : 0.258
SR-p53 : 0.752
Acute/Aquatic Toxicity Rule : 3
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 : 12.094
t1/2 : 0.557
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