Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCOCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
Inchi Key : GGQLAYOWNGCRKN-JMJIYHCFSA-N
IUPAC : [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-tetracosoxyacetate
Pubchem ID : 11958184
Smiles : C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)COCCCCCCCCCCCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 820.77
Volume : 955.447
Density : 0.859
nHA : 3
nHD : 0
nRot : 28
nRing : 5
Max Ring : 21
nHet: 3
fChar : 0
nRig : 27
Flexibility : 1.037
Stereo Centers : 10
TPSA : 35.53
logS : -8.505
logP: 16.251
logD7.4 : 7.157
ABSORPTION
Caco-2 Permeability : -5.352
MDCK Permeability : 0.00000232984
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.096
F30% : 0.995
DISTRIBUTION
PPB : 1.06959
VD : 4.557
BBB Penetration : 0.088
Fu : 0.00452901
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.148
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.46
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.749
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.024
CYP 3A4 inhibitor : 0.105
CYP 3A4 substrate : 0.101
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MEDICINAL CHEMISTRY
QED : 0.047
SAscore : 5.112
Fsp : 0.946
MCE-18 : 90.642
NPscore : 1.611
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.226
H-HT : 0.137
DILI : 0.063
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.059
FDAMDD : 0.799
Skin Sensitization : 0.969
Carcinogencity : 0.002
Eye Corrosion : 0.003
Eye Irritation : 0.463
Respiratory Toxicity : 0.302
Bioconcentration Factor : 0.438
IGC50 : 7.643
LC50FM : 5.846
LC50DM : 7.056
NR-AR : 0.001
NR-AR-LBD: 0.023
NR-AhR : 0
NR-Aromatase : 0.12
NR-ER : 0.318
NR-ER-LBD : 0.42
NR-PPAR-gamma : 0.009
SR-ARE : 0.104
SR-ATAD5 : 0
SR-HSE : 0.115
SR-MMP : 0.01
SR-p53 : 0
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.112
t1/2 : 0
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