Canonical Smiles : Cc(=O)Oc1C2C(C(=O)C=Cc2(C3Ccc4(C(Cc=C4C3(C1Oc(=O)C)C)C5=Coc=C5)C)C)(C)C
Inchi Key : Vfsqxyzmhubvju-Lflaryetsa-N
IUPAC : [(5R,6S,7S,9R,10R,13S,17R)-7-Acetyloxy-17-(Furan-3-Yl)-4,4,8,10,13-Pentamethyl-3-Oxo-5,6,7,9,11,12,16,17-Octahydrocyclopenta[A]Phenanthren-6-Yl] Acetate
Pubchem ID : 181314
Smiles : CC(=O)OC1C2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CCC3c3ccoc3)C2(C)C1OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 494.27
Volume : 518.94
Density : 0.952
nHA : 6
nHD : 0
nRot : 5
nRing : 5
Max Ring : 17
nHet: 6
fChar : 0
nRig : 28
Flexibility : 0.179
Stereo Centers : 8
TPSA : 82.81
logS : -4.945
logP: 4.023
logD7.4 : 4.029
ABSORPTION
Caco-2 Permeability : -4.95
MDCK Permeability : 0.0000213201
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.032
F20% : 0.223
F30% : 0.125
DISTRIBUTION
PPB : 0.940006
VD : 2.288
BBB Penetration : 0.746
Fu : 0.070337
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.155
CYP 2C19 inhibitor : 0.403
CYP 2C19 substrate : 0.742
CYP 2C9 inhibitor : 0.427
CYP 2C9 substrate : 0.051
CYP 2D6 inhibitor : 0.911
CYP 2D6 substrate : 0.075
CYP 3A4 inhibitor : 0.819
CYP 3A4 substrate : 0.662
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MEDICINAL CHEMISTRY
QED : 0.391
SAscore : 5.056
Fsp : 0.633
MCE-18 : 129.122
NPscore : 3.291
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.287
DILI : 0.164
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.982
FDAMDD : 0.958
Skin Sensitization : 0.019
Carcinogencity : 0.568
Eye Corrosion : 0.003
Eye Irritation : 0.045
Respiratory Toxicity : 0.983
Bioconcentration Factor : 3.227
IGC50 : 5.029
LC50FM : 7.222
LC50DM : 6.385
NR-AR : 0.099
NR-AR-LBD: 0.263
NR-AhR : 0.006
NR-Aromatase : 0.692
NR-ER : 0.108
NR-ER-LBD : 0.777
NR-PPAR-gamma : 0.079
SR-ARE : 0.712
SR-ATAD5 : 0.246
SR-HSE : 0.532
SR-MMP : 0.674
SR-p53 : 0.834
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.941
t1/2 : 0.027
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