Canonical Smiles : Cc12Ccc3C(=O)Oc(Cc3(C1C4C5C(C2(C(=O)O4)O)O5)C)C6=Coc=C6
Inchi Key : Txomrnmzlzxjqp-Uhfffaoysa-N
IUPAC : 5-(Furan-3-Yl)-12-Hydroxy-3,11-Dimethyl-6,14,16-Trioxapentacyclo[10.3.2.02,11.03,8.013,15]Heptadecane-7,17-Dione
Pubchem ID : 167631
Smiles : CC12CC(c3ccoc3)OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C1OC21
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 374.14
Volume : 354.123
Density : 1.057
nHA : 7
nHD : 1
nRot : 1
nRing : 7
Max Ring : 5
nHet: 7
fChar : 0
nRig : 28
Flexibility : 0.036
Stereo Centers : 9
TPSA : 98.5
logS : -4.6
logP: 2.795
logD7.4 : 3.164
ABSORPTION
Caco-2 Permeability : -5.223
MDCK Permeability : 0.0000315677
Pgp-inhibitor : 0.984
Pgp-substrate : 0.004
HIA : 0.053
F20% : 0.073
F30% : 0.607
DISTRIBUTION
PPB : 0.869387
VD : 2.35
BBB Penetration : 0.686
Fu : 0.191014
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.431
CYP 2C19 inhibitor : 0.22
CYP 2C19 substrate : 0.541
CYP 2C9 inhibitor : 0.234
CYP 2C9 substrate : 0.043
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.204
CYP 3A4 inhibitor : 0.733
CYP 3A4 substrate : 0.33
|
|
MEDICINAL CHEMISTRY
QED : 0.59
SAscore : 5.848
Fsp : 0.7
MCE-18 : 133.412
NPscore : 3.495
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.204
DILI : 0.235
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.993
FDAMDD : 0.833
Skin Sensitization : 0.072
Carcinogencity : 0.353
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.942
Bioconcentration Factor : 1.302
IGC50 : 3.939
LC50FM : 6.73
LC50DM : 6.897
NR-AR : 0.616
NR-AR-LBD: 0.633
NR-AhR : 0.027
NR-Aromatase : 0.851
NR-ER : 0.38
NR-ER-LBD : 0.298
NR-PPAR-gamma : 0.828
SR-ARE : 0.168
SR-ATAD5 : 0.817
SR-HSE : 0.068
SR-MMP : 0.774
SR-p53 : 0.889
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.938
t1/2 : 0.044
|