Canonical Smiles : C(CCCCCCCCCCCCCCCCCCCCCCCCCCC)(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@H]4C3=CC[C@H]2C1)[C@H](C)C=C[C@H](C(C)C)CC)C)C
Inchi Key : XPWVTNKFTGGYME-VSURGTLJSA-N
IUPAC : (3S,5S,9R,10S,13R,14R,17R)-17-((2R,5S,E)-5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl octacosanoate
Pubchem ID :
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@@H](CC)C(C)C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 818.79
Volume : 969.873
Density : 0.844
nHA : 2
nHD : 0
nRot : 33
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 22
Flexibility : 1.5
Stereo Centers : 9
TPSA : 26.3
logS : -9.058
logP: 17.963
logD7.4 : 8.833
ABSORPTION
Caco-2 Permeability : -5.238
MDCK Permeability : 0.00000214342
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.008
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.995824
VD : 5.448
BBB Penetration : 0
Fu : 0.00590559
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.127
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.929
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.013
CYP 3A4 inhibitor : 0.209
CYP 3A4 substrate : 0.13
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MEDICINAL CHEMISTRY
QED : 0.038
SAscore : 5.07
Fsp : 0.912
MCE-18 : 63.706
NPscore : 1.485
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 : 0.393
H-HT : 0.157
DILI : 0.386
AMES Toxicity : 0.001
Rat Oral Acute Toxicity : 0.08
FDAMDD : 0.979
Skin Sensitization : 0.98
Carcinogencity : 0.002
Eye Corrosion : 0.05
Eye Irritation : 0.216
Respiratory Toxicity : 0.099
Bioconcentration Factor : 0.403
IGC50 : 7.852
LC50FM : 7.128
LC50DM : 7.109
NR-AR : 0.006
NR-AR-LBD: 0.011
NR-AhR : 0.003
NR-Aromatase : 0.04
NR-ER : 0.299
NR-ER-LBD : 0.091
NR-PPAR-gamma : 0.123
SR-ARE : 0.395
SR-ATAD5 : 0.001
SR-HSE : 0.103
SR-MMP : 0.081
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.405
t1/2 : 0.001
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