Canonical Smiles : CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC
Inchi Key : BDQNCUODBJZKIY-NUPPOKJBSA-N
IUPAC : (1S,2S,6S,7S,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
Pubchem ID : 72964
Smiles : COC1=C(C)C2CC(O)OC3CC4C(C)=CC(OC)C(=O)C4(C)C(C1=O)C32C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.2
Volume : 397.038
Density : 0.983
nHA : 6
nHD : 1
nRot : 2
nRing : 4
Max Ring : 16
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 8
TPSA : 82.06
logS : -3.797
logP: 1.745
logD7.4 : 1.578
ABSORPTION
Caco-2 Permeability : -4.734
MDCK Permeability : 0.0000370247
Pgp-inhibitor : 0.998
Pgp-substrate : 0.996
HIA : 0.025
F20% : 0.015
F30% : 0.796
DISTRIBUTION
PPB : 0.672146
VD : 2.481
BBB Penetration : 0.936
Fu : 0.299297
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.919
CYP 2C19 inhibitor : 0.057
CYP 2C19 substrate : 0.874
CYP 2C9 inhibitor : 0.065
CYP 2C9 substrate : 0.034
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.155
CYP 3A4 inhibitor : 0.418
CYP 3A4 substrate : 0.752
|
|
MEDICINAL CHEMISTRY
QED : 0.729
SAscore : 5.37
Fsp : 0.727
MCE-18 : 73.263
NPscore : 3.012
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 : 0.003
H-HT : 0.804
DILI : 0.594
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.631
FDAMDD : 0.879
Skin Sensitization : 0.088
Carcinogencity : 0.023
Eye Corrosion : 0.004
Eye Irritation : 0.012
Respiratory Toxicity : 0.977
Bioconcentration Factor : 1.7
IGC50 : 4.934
LC50FM : 6.903
LC50DM : 7.329
NR-AR : 0.006
NR-AR-LBD: 0.03
NR-AhR : 0.022
NR-Aromatase : 0.73
NR-ER : 0.07
NR-ER-LBD : 0.408
NR-PPAR-gamma : 0.632
SR-ARE : 0.033
SR-ATAD5 : 0.056
SR-HSE : 0.044
SR-MMP : 0.711
SR-p53 : 0.879
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.912
t1/2 : 0.097
|