Canonical Smiles : Cc(=Cccc(C1C(Cc2(C1(Ccc3C2=Ccc4C3(Ccc(=O)C4(C)C)C)C)C)O)C(=O)Oc)C
Inchi Key : Zloyhdgvjfcyjk-Rlikwogqsa-N
IUPAC : Methyl (2R)-2-[(5R,9R,10R,13S,14S,16S,17S)-16-Hydroxy-4,4,10,13,14-Pentamethyl-3-Oxo-1,2,5,6,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl]-6-Methylhept-5-Enoate
Pubchem ID : 44567123
Smiles : COC(=O)C(CCC=C(C)C)C1C(O)CC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 484.36
Volume : 535.121
Density : 0.905
nHA : 4
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.261
Stereo Centers : 8
TPSA : 63.6
logS : -5.646
logP: 6.22
logD7.4 : 5.262
ABSORPTION
Caco-2 Permeability : -4.839
MDCK Permeability : 0.000014547
Pgp-inhibitor : 0.835
Pgp-substrate : 0
HIA : 0.018
F20% : 0.851
F30% : 0.87
DISTRIBUTION
PPB : 0.950517
VD : 1.332
BBB Penetration : 0.992
Fu : 0.0330634
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.703
CYP 2C19 inhibitor : 0.104
CYP 2C19 substrate : 0.961
CYP 2C9 inhibitor : 0.209
CYP 2C9 substrate : 0.757
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.274
CYP 3A4 inhibitor : 0.75
CYP 3A4 substrate : 0.665
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MEDICINAL CHEMISTRY
QED : 0.35
SAscore : 4.913
Fsp : 0.806
MCE-18 : 82.5
NPscore : 3.527
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.384
DILI : 0.033
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.418
FDAMDD : 0.668
Skin Sensitization : 0.011
Carcinogencity : 0.117
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.973
Bioconcentration Factor : 1.411
IGC50 : 4.533
LC50FM : 5.797
LC50DM : 6.378
NR-AR : 0.054
NR-AR-LBD: 0.026
NR-AhR : 0
NR-Aromatase : 0.581
NR-ER : 0.092
NR-ER-LBD : 0.735
NR-PPAR-gamma : 0.033
SR-ARE : 0.09
SR-ATAD5 : 0.014
SR-HSE : 0.226
SR-MMP : 0.876
SR-p53 : 0.031
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.791
t1/2 : 0.029
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