Canonical Smiles : C(CCCCCCCCCCCCCCC)(=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 : AHTWODGADNXWIN-OZECTIIPSA-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 palmitate
Pubchem ID :
Smiles : CCCCCCCCCCCCCCCC(=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 : 650.6
Volume : 762.321
Density : 0.853
nHA : 2
nHD : 0
nRot : 21
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.955
Stereo Centers : 9
TPSA : 26.3
logS : -8.321
logP: 13.218
logD7.4 : 7.974
ABSORPTION
Caco-2 Permeability : -4.96
MDCK Permeability : 0.000014916
Pgp-inhibitor : 0.002
Pgp-substrate : 0.028
HIA : 0.008
F20% : 1
F30% : 0.999
DISTRIBUTION
PPB : 0.913024
VD : 3.633
BBB Penetration : 0.002
Fu : 0.00731878
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.157
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.26
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.535
CYP 2D6 inhibitor : 0.099
CYP 2D6 substrate : 0.07
CYP 3A4 inhibitor : 0.702
CYP 3A4 substrate : 0.372
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MEDICINAL CHEMISTRY
QED : 0.074
SAscore : 4.833
Fsp : 0.889
MCE-18 : 65.882
NPscore : 1.864
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 : 0.376
H-HT : 0.268
DILI : 0.256
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.179
FDAMDD : 0.985
Skin Sensitization : 0.962
Carcinogencity : 0.006
Eye Corrosion : 0.023
Eye Irritation : 0.065
Respiratory Toxicity : 0.36
Bioconcentration Factor : 1.261
IGC50 : 6.683
LC50FM : 7.92
LC50DM : 7.116
NR-AR : 0.016
NR-AR-LBD: 0.03
NR-AhR : 0.005
NR-Aromatase : 0.068
NR-ER : 0.306
NR-ER-LBD : 0.057
NR-PPAR-gamma : 0.263
SR-ARE : 0.367
SR-ATAD5 : 0.003
SR-HSE : 0.08
SR-MMP : 0.501
SR-p53 : 0.037
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 : 3.834
t1/2 : 0.004
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