Canonical Smiles : Cc(C)C(=O)Oc1C2(C3Cc(C4(C5Cc(=O)C(C5(Cc(=O)C4C3(Co1)C(C(C2Oc(=O)C)Oc(=O)C)O)C)C6=Coc=C6)C)O)C
Inchi Key : Rvdwibipetyacu-Uhfffaoysa-N
IUPAC : [19,20-Diacetyloxy-6-(Furan-3-Yl)-11,18-Dihydroxy-5,10,14-Trimethyl-3,7-Dioxo-16-Oxapentacyclo[12.3.3.01,13.02,10.05,9]Icosan-15-Yl] 2-Methylpropanoate
Pubchem ID : 174646
Smiles : CC(=O)OC1C(OC(C)=O)C2(C)C(OC(=O)C(C)C)OCC3(C1O)C2CC(O)C1(C)C2CC(=O)C(c4ccoc4)C2(C)CC(=O)C13
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 644.28
Volume : 632.309
Density : 1.019
nHA : 12
nHD : 2
nRot : 8
nRing : 6
Max Ring : 8
nHet: 12
fChar : 0
nRig : 34
Flexibility : 0.235
Stereo Centers : 13
TPSA : 175.87
logS : -4.562
logP: 2.172
logD7.4 : 1.523
ABSORPTION
Caco-2 Permeability : -5.328
MDCK Permeability : 0.0000927959
Pgp-inhibitor : 0.998
Pgp-substrate : 0.997
HIA : 0.582
F20% : 0.103
F30% : 0.938
DISTRIBUTION
PPB : 0.476336
VD : 0.712
BBB Penetration : 0.418
Fu : 0.470249
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.066
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.118
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.028
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.094
CYP 3A4 inhibitor : 0.305
CYP 3A4 substrate : 0.313
|
|
MEDICINAL CHEMISTRY
QED : 0.355
SAscore : 6.622
Fsp : 0.735
MCE-18 : 164.508
NPscore : 2.851
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.51
DILI : 0.529
AMES Toxicity : 0.072
Rat Oral Acute Toxicity : 0.843
FDAMDD : 0.746
Skin Sensitization : 0.012
Carcinogencity : 0.026
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.976
Bioconcentration Factor : 1.307
IGC50 : 5.15
LC50FM : 7.327
LC50DM : 8.161
NR-AR : 0.566
NR-AR-LBD: 0.303
NR-AhR : 0.052
NR-Aromatase : 0.007
NR-ER : 0.078
NR-ER-LBD : 0.704
NR-PPAR-gamma : 0.588
SR-ARE : 0.043
SR-ATAD5 : 0.289
SR-HSE : 0.017
SR-MMP : 0.944
SR-p53 : 0.871
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.815
t1/2 : 0.049
|