Canonical Smiles : C[Si](C)(C)OCC1C(C(C(C(O1)OC2=CC3=C(C(=C2)O[Si](C)(C)C)C(=O)C(=C(O3)C4=CC=C(C=C4)O[Si](C)(C)C)OC5C(C(C(C(O5)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
Inchi Key : APFIHSRYZYIEAP-UHFFFAOYSA-N
IUPAC : 5-trimethylsilyloxy-2-(4-trimethylsilyloxyphenyl)-3,7-bis[[3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-yl]oxy]chromen-4-one
Pubchem ID : 553491
Smiles : C[Si](C)(C)OCC1OC(Oc2cc(O[Si](C)(C)C)c3c(=O)c(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)c(-c4ccc(O[Si](C)(C)C)cc4)oc3c2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 1330.55
Volume : 387925000
Density : 0
nHA : 16
nHD : 0
nRot : 27
nRing : 5
Max Ring : 10
nHet: 26
fChar : 0
nRig : 30
Flexibility : 0.9
Stereo Centers : 10
TPSA : 159.43
logS : -10.852
logP: 13.046
logD7.4 : 8.405
ABSORPTION
Caco-2 Permeability : -6.494
MDCK Permeability : 0.000379477
Pgp-inhibitor : 0.53
Pgp-substrate : 0.998
HIA : 0.999
F20% : 0.186
F30% : 0.008
DISTRIBUTION
PPB : 1.29289
VD : 3.588
BBB Penetration : 0
Fu : 3.6067
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.997
CYP 2C19 inhibitor : 0.214
CYP 2C19 substrate : 0.908
CYP 2C9 inhibitor : 0.412
CYP 2C9 substrate : 0.183
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.291
CYP 3A4 inhibitor : 0.139
CYP 3A4 substrate : 0.7
|
|
MEDICINAL CHEMISTRY
QED : 0.066
SAscore : 6.474
Fsp : 0.737
MCE-18 : 204.929
NPscore : 0.5
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.127
H-HT : 0.004
DILI : 0.001
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0
FDAMDD : 0.111
Skin Sensitization : 0.839
Carcinogencity : 0.015
Eye Corrosion : 0.469
Eye Irritation : 0.9
Respiratory Toxicity : 0.952
Bioconcentration Factor : 6.392
IGC50 : 7.83
LC50FM : 9.101
LC50DM : 7.394
NR-AR : 0.004
NR-AR-LBD: 0
NR-AhR : 0.23
NR-Aromatase : 0.319
NR-ER : 0
NR-ER-LBD : 0.244
NR-PPAR-gamma : 0.001
SR-ARE : 0.781
SR-ATAD5 : 0.053
SR-HSE : 0.075
SR-MMP : 0.949
SR-p53 : 0.944
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 : 0.356
t1/2 : 0.001
|