Canonical Smiles : CC1C2CC(=O)OC3C2(C(C(C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)C6(C(C3)CCC(C6=O)OC(=O)C)C)C
Inchi Key : YCZNVLDLPPSWPK-SNPOIAGWSA-N
IUPAC : [(2S,4S,7R,9R,13S,14R,15S,16S,17S)-4-acetyloxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
Pubchem ID : 101606235
Smiles : COC1C(C)C2CC(=O)OC3CC4CCC(OC(C)=O)C(=O)C4(C)C(C1OC(=O)c1ccc4c(c1)OCO4)C32C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 556.23
Volume : 545.544
Density : 1.02
nHA : 10
nHD : 0
nRot : 6
nRing : 6
Max Ring : 16
nHet: 10
fChar : 0
nRig : 34
Flexibility : 0.176
Stereo Centers : 10
TPSA : 123.66
logS : -4.951
logP: 3.129
logD7.4 : 2.524
ABSORPTION
Caco-2 Permeability : -4.936
MDCK Permeability : 0.0000761874
Pgp-inhibitor : 1
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.013
F30% : 0.715
DISTRIBUTION
PPB : 0.94548
VD : 0.975
BBB Penetration : 0.491
Fu : 0.0359558
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.162
CYP 2C19 inhibitor : 0.093
CYP 2C19 substrate : 0.611
CYP 2C9 inhibitor : 0.219
CYP 2C9 substrate : 0.208
CYP 2D6 inhibitor : 0.12
CYP 2D6 substrate : 0.212
CYP 3A4 inhibitor : 0.847
CYP 3A4 substrate : 0.574
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MEDICINAL CHEMISTRY
QED : 0.402
SAscore : 5.096
Fsp : 0.667
MCE-18 : 140.4
NPscore : 2.194
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 : 0.014
H-HT : 0.673
DILI : 0.846
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.819
FDAMDD : 0.448
Skin Sensitization : 0.012
Carcinogencity : 0.039
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.213
Bioconcentration Factor : 1.294
IGC50 : 5.095
LC50FM : 6.535
LC50DM : 7.051
NR-AR : 0.036
NR-AR-LBD: 0.275
NR-AhR : 0.047
NR-Aromatase : 0.031
NR-ER : 0.112
NR-ER-LBD : 0.853
NR-PPAR-gamma : 0.082
SR-ARE : 0.063
SR-ATAD5 : 0.373
SR-HSE : 0.121
SR-MMP : 0.76
SR-p53 : 0.891
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 : 15.393
t1/2 : 0.127
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