Canonical Smiles : CC(C)C1=CC2=CC3C4C(CCCC4(C2=C(C1=O)O)C(=O)O3)(C)C
Inchi Key : CYJLXXSGOZGYMC-VOWSPCBNSA-N
IUPAC : (1R,9R,10S)-3-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,5,7-triene-4,15-dione
Pubchem ID : 44254444
Smiles : CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1=C(C2)OC3=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.17
Volume : 342.229
Density : 0.959
nHA : 4
nHD : 2
nRot : 1
nRing : 4
Max Ring : 11
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 1
TPSA : 66.76
logS : -4.452
logP: 4.369
logD7.4 : 3.843
ABSORPTION
Caco-2 Permeability : -4.976
MDCK Permeability : 0.0000291105
Pgp-inhibitor : 0.297
Pgp-substrate : 0.142
HIA : 0.126
F20% : 0.504
F30% : 0.341
DISTRIBUTION
PPB : 0.985552
VD : 1.025
BBB Penetration : 0.331
Fu : 0.0129345
METABOLISM
CYP 1A2 inhibitor : 0.084
CYP 1A2 substrate : 0.812
CYP 2C19 inhibitor : 0.549
CYP 2C19 substrate : 0.914
CYP 2C9 inhibitor : 0.754
CYP 2C9 substrate : 0.925
CYP 2D6 inhibitor : 0.054
CYP 2D6 substrate : 0.256
CYP 3A4 inhibitor : 0.556
CYP 3A4 substrate : 0.881
|
|
MEDICINAL CHEMISTRY
QED : 0.603
SAscore : 4.733
Fsp : 0.55
MCE-18 : 91.452
NPscore : 1.59
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.687
DILI : 0.921
AMES Toxicity : 0.203
Rat Oral Acute Toxicity : 0.184
FDAMDD : 0.139
Skin Sensitization : 0.538
Carcinogencity : 0.329
Eye Corrosion : 0.009
Eye Irritation : 0.86
Respiratory Toxicity : 0.736
Bioconcentration Factor : 0.355
IGC50 : 4.146
LC50FM : 3.548
LC50DM : 5.058
NR-AR : 0.031
NR-AR-LBD: 0.07
NR-AhR : 0.229
NR-Aromatase : 0.89
NR-ER : 0.512
NR-ER-LBD : 0.667
NR-PPAR-gamma : 0.956
SR-ARE : 0.763
SR-ATAD5 : 0.066
SR-HSE : 0.88
SR-MMP : 0.907
SR-p53 : 0.969
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.282
t1/2 : 0.508
|