|
Details of : Clauslactone H
Canonical Smiles : Cc1(Cc(Oc1=O)Cc2(C(O2)Coc3=Cc4=C(C=C3)C=Cc(=O)O4)C)O
Inchi Key : Umyaekvhxdurjs-Uhfffaoysa-N
IUPAC : 7-[[3-[(4-Hydroxy-4-Methyl-5-Oxooxolan-2-Yl)Methyl]-3-Methyloxiran-2-Yl]Methoxy]Chromen-2-One
Pubchem ID : 15871351
Smiles : CC1(O)CC(CC2(C)OC2COc2ccc3ccc(=O)oc3c2)OC1=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.12
Volume : 348.667
Density : 1.033
nHA : 7
nHD : 1
nRot : 5
nRing : 4
Max Ring : 10
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 4
TPSA : 98.5
logS : -3.347
logP: 1.933
logD7.4 : 1.595
ABSORPTION
Caco-2 Permeability : -4.79
MDCK Permeability : 0.0000409109
Pgp-inhibitor : 0.976
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.089
F30% : 0.986
DISTRIBUTION
PPB : 0.899863
VD : 1.417
BBB Penetration : 0.158
Fu : 0.0591932
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.748
CYP 2C19 inhibitor : 0.091
CYP 2C19 substrate : 0.758
CYP 2C9 inhibitor : 0.057
CYP 2C9 substrate : 0.274
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.77
CYP 3A4 inhibitor : 0.24
CYP 3A4 substrate : 0.499
|
|
MEDICINAL CHEMISTRY
QED : 0.493
SAscore : 4.258
Fsp : 0.474
MCE-18 : 83.929
NPscore : 1.952
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 : 0.098
H-HT : 0.449
DILI : 0.879
AMES Toxicity : 0.246
Rat Oral Acute Toxicity : 0.197
FDAMDD : 0.829
Skin Sensitization : 0.231
Carcinogencity : 0.965
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.008
Bioconcentration Factor : 1.227
IGC50 : 3.876
LC50FM : 3.111
LC50DM : 5.211
NR-AR : 0.096
NR-AR-LBD: 0.418
NR-AhR : 0.124
NR-Aromatase : 0.861
NR-ER : 0.251
NR-ER-LBD : 0.122
NR-PPAR-gamma : 0.963
SR-ARE : 0.634
SR-ATAD5 : 0.71
SR-HSE : 0.308
SR-MMP : 0.601
SR-p53 : 0.94
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.774
t1/2 : 0.282
|
|