Canonical Smiles : Ccc(C)(C(=O)Oc1C2C(C(C3(C4C2(Co3)C(Cc5C4(C(C(=O)C=C5C)O)C)Oc1=O)O)O)C)O
Inchi Key : Wrbgcyvajrrqkp-Stdajnjzsa-N
IUPAC : [(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-Trihydroxy-6,14,18-Trimethyl-9,16-Dioxo-3,10-Dioxapentacyclo[9.8.0.01,7.04,19.013,18]Nonadec-14-En-8-Yl] (2S)-2-Hydroxy-2-Methylbutanoate
Pubchem ID : 441796
Smiles : CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)CC(=O)C(=O)C3(C)C3C4(O)OCC23C1C(C)C4O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 494.22
Volume : 475.53
Density : 1.039
nHA : 10
nHD : 3
nRot : 4
nRing : 5
Max Ring : 0
nHet: 10
fChar : 0
nRig : 27
Flexibility : 0.148
Stereo Centers : 12
TPSA : 156.66
logS : -3.883
logP: 1.119
logD7.4 : 0.972
ABSORPTION
Caco-2 Permeability : -5.267
MDCK Permeability : 0.0000654258
Pgp-inhibitor : 0.999
Pgp-substrate : 0.327
HIA : 0.315
F20% : 0.084
F30% : 0.961
DISTRIBUTION
PPB : 0.601897
VD : 0.609
BBB Penetration : 0.918
Fu : 0.401682
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.922
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.74
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.048
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.102
CYP 3A4 inhibitor : 0.25
CYP 3A4 substrate : 0.311
|
|
MEDICINAL CHEMISTRY
QED : 0.364
SAscore : 6.743
Fsp : 0.84
MCE-18 : 140.739
NPscore : 3.244
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.373
DILI : 0.698
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.482
FDAMDD : 0.236
Skin Sensitization : 0.02
Carcinogencity : 0.026
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.047
Bioconcentration Factor : 0.877
IGC50 : 3.846
LC50FM : 4.467
LC50DM : 5.449
NR-AR : 0.009
NR-AR-LBD: 0.124
NR-AhR : 0.008
NR-Aromatase : 0.718
NR-ER : 0.081
NR-ER-LBD : 0.633
NR-PPAR-gamma : 0.582
SR-ARE : 0.759
SR-ATAD5 : 0.618
SR-HSE : 0.074
SR-MMP : 0.895
SR-p53 : 0.959
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.218
t1/2 : 0.038
|