Canonical Smiles : CC1CC(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC)OC(=O)C5=CC6=C(C=C5)OCO6)C)C)OC(=O)C7=CC=CC=C7
Inchi Key : MNARXIYERMBYAA-HRZCSKOOSA-N
IUPAC : [(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-benzoyloxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
Pubchem ID : 10100557
Smiles : COC1C(C)C2CC(=O)OC3CC4C(C)CC(OC(=O)c5ccccc5)C(=O)C4(C)C(C1OC(=O)c1ccc4c(c1)OCO4)C32C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 632.26
Volume : 632.854
Density : 0.999
nHA : 10
nHD : 0
nRot : 7
nRing : 7
Max Ring : 16
nHet: 10
fChar : 0
nRig : 40
Flexibility : 0.175
Stereo Centers : 11
TPSA : 123.66
logS : -5.183
logP: 4.3
logD7.4 : 4.4
ABSORPTION
Caco-2 Permeability : -4.995
MDCK Permeability : 0.0000631912
Pgp-inhibitor : 1
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.017
F30% : 0.688
DISTRIBUTION
PPB : 1.00222
VD : 2.295
BBB Penetration : 0.047
Fu : 0.0111712
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.159
CYP 2C19 inhibitor : 0.319
CYP 2C19 substrate : 0.225
CYP 2C9 inhibitor : 0.305
CYP 2C9 substrate : 0.514
CYP 2D6 inhibitor : 0.198
CYP 2D6 substrate : 0.144
CYP 3A4 inhibitor : 0.902
CYP 3A4 substrate : 0.669
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MEDICINAL CHEMISTRY
QED : 0.328
SAscore : 5.125
Fsp : 0.556
MCE-18 : 155.571
NPscore : 1.825
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.053
H-HT : 0.776
DILI : 0.955
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.901
FDAMDD : 0.213
Skin Sensitization : 0.017
Carcinogencity : 0.038
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.11
Bioconcentration Factor : 1.261
IGC50 : 5.439
LC50FM : 6.749
LC50DM : 7.009
NR-AR : 0.027
NR-AR-LBD: 0.263
NR-AhR : 0.12
NR-Aromatase : 0.594
NR-ER : 0.259
NR-ER-LBD : 0.957
NR-PPAR-gamma : 0.033
SR-ARE : 0.058
SR-ATAD5 : 0.073
SR-HSE : 0.094
SR-MMP : 0.907
SR-p53 : 0.758
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.867
t1/2 : 0.069
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