Canonical Smiles : CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
Inchi Key : MVWLZBQPRMCRKT-MIMKIQIFSA-N
IUPAC : (3S,4R,6S)-6-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4-triol
Pubchem ID : 21638425
Smiles : CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 476.39
Volume : 525.735
Density : 0.906
nHA : 4
nHD : 4
nRot : 5
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 10
TPSA : 80.92
logS : -3.728
logP: 4.556
logD7.4 : 4.529
ABSORPTION
Caco-2 Permeability : -4.777
MDCK Permeability : 0.0000131499
Pgp-inhibitor : 0.413
Pgp-substrate : 0.004
HIA : 0.029
F20% : 0.016
F30% : 0.219
DISTRIBUTION
PPB : 0.961543
VD : 1.064
BBB Penetration : 0.968
Fu : 0.0390323
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.228
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.934
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.494
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.365
CYP 3A4 inhibitor : 0.097
CYP 3A4 substrate : 0.376
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MEDICINAL CHEMISTRY
QED : 0.397
SAscore : 4.945
Fsp : 0.933
MCE-18 : 88.103
NPscore : 3.392
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 : 0.008
H-HT : 0.164
DILI : 0.012
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.095
FDAMDD : 0.719
Skin Sensitization : 0.016
Carcinogencity : 0.015
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.959
Bioconcentration Factor : 2.132
IGC50 : 4.971
LC50FM : 5.755
LC50DM : 6.031
NR-AR : 0.004
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.482
NR-ER : 0.42
NR-ER-LBD : 0.618
NR-PPAR-gamma : 0.047
SR-ARE : 0.239
SR-ATAD5 : 0.001
SR-HSE : 0.06
SR-MMP : 0.973
SR-p53 : 0.015
Acute/Aquatic Toxicity Rule : 1
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 : 10.817
t1/2 : 0.028
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