Canonical Smiles : CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
Inchi Key : NKDFYOWSKOHCCO-YPVLXUMRSA-N
IUPAC : (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Pubchem ID : 5459840
Smiles : CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 480.31
Volume : 497.581
Density : 0.965
nHA : 7
nHD : 6
nRot : 5
nRing : 4
Max Ring : 17
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 9
TPSA : 138.45
logS : -2.727
logP: 1.317
logD7.4 : 0.646
ABSORPTION
Caco-2 Permeability : -4.967
MDCK Permeability : 0.0000117847
Pgp-inhibitor : 0.014
Pgp-substrate : 0.076
HIA : 0.789
F20% : 0.513
F30% : 0.027
DISTRIBUTION
PPB : 0.742531
VD : 0.935
BBB Penetration : 0.903
Fu : 0.166455
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.202
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.742
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.425
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.117
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.383
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MEDICINAL CHEMISTRY
QED : 0.331
SAscore : 5.338
Fsp : 0.889
MCE-18 : 89.216
NPscore : 3.209
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.308
DILI : 0.035
AMES Toxicity : 0.092
Rat Oral Acute Toxicity : 0.822
FDAMDD : 0.604
Skin Sensitization : 0.032
Carcinogencity : 0.022
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.42
Bioconcentration Factor : 0.245
IGC50 : 1.475
LC50FM : 1.869
LC50DM : 4.988
NR-AR : 0.847
NR-AR-LBD: 0.119
NR-AhR : 0.01
NR-Aromatase : 0.739
NR-ER : 0.122
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.129
SR-ARE : 0.196
SR-ATAD5 : 0.011
SR-HSE : 0.044
SR-MMP : 0.748
SR-p53 : 0.041
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 : 2.859
t1/2 : 0.21
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