Canonical Smiles : CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C
Inchi Key : GDTCMKSKBJMNJH-DJMRVKHNSA-N
IUPAC : (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 15542141
Smiles : CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 414.35
Volume : 470.926
Density : 0.88
nHA : 2
nHD : 0
nRot : 5
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 9
TPSA : 34.14
logS : -6.324
logP: 6.044
logD7.4 : 6.037
ABSORPTION
Caco-2 Permeability : -4.918
MDCK Permeability : 0.00000991309
Pgp-inhibitor : 0.903
Pgp-substrate : 0
HIA : 0.005
F20% : 0.845
F30% : 0.971
DISTRIBUTION
PPB : 0.985618
VD : 1.457
BBB Penetration : 0.978
Fu : 0.0173497
METABOLISM
CYP 1A2 inhibitor : 0.048
CYP 1A2 substrate : 0.576
CYP 2C19 inhibitor : 0.066
CYP 2C19 substrate : 0.948
CYP 2C9 inhibitor : 0.106
CYP 2C9 substrate : 0.259
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.616
CYP 3A4 inhibitor : 0.139
CYP 3A4 substrate : 0.643
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MEDICINAL CHEMISTRY
QED : 0.48
SAscore : 4.474
Fsp : 0.929
MCE-18 : 71.556
NPscore : 2.392
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 : 0.034
H-HT : 0.364
DILI : 0.76
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.301
FDAMDD : 0.582
Skin Sensitization : 0.043
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.795
Bioconcentration Factor : 2.477
IGC50 : 4.735
LC50FM : 5.008
LC50DM : 5.792
NR-AR : 0.005
NR-AR-LBD: 0.005
NR-AhR : 0.002
NR-Aromatase : 0.012
NR-ER : 0.377
NR-ER-LBD : 0.847
NR-PPAR-gamma : 0.05
SR-ARE : 0.029
SR-ATAD5 : 0.002
SR-HSE : 0.046
SR-MMP : 0.788
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 1
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 : 21.251
t1/2 : 0.065
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