Canonical Smiles : Cc(C)C(C)Ccc(C)C1Ccc2C1(Ccc3C2=Ccc4C3(Ccc(C4)O)C)C
Inchi Key : Pugbzuwutzuucp-Rptcdfqtsa-N
IUPAC : (3S,5S,10S,13R)-17-[(2R)-5,6-Dimethylheptan-2-Yl]-10,13-Dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Pubchem ID : 157009877
Smiles : CC(C)C(C)CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 400.37
Volume : 464.772
Density : 0.861
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 9
TPSA : 20.23
logS : -7.117
logP: 7.112
logD7.4 : 6.136
ABSORPTION
Caco-2 Permeability : -4.686
MDCK Permeability : 0.00000894788
Pgp-inhibitor : 0.054
Pgp-substrate : 0
HIA : 0.006
F20% : 0.167
F30% : 0.434
DISTRIBUTION
PPB : 0.988055
VD : 1.456
BBB Penetration : 0.936
Fu : 0.0132891
METABOLISM
CYP 1A2 inhibitor : 0.066
CYP 1A2 substrate : 0.542
CYP 2C19 inhibitor : 0.074
CYP 2C19 substrate : 0.934
CYP 2C9 inhibitor : 0.107
CYP 2C9 substrate : 0.174
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.52
CYP 3A4 inhibitor : 0.259
CYP 3A4 substrate : 0.61
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MEDICINAL CHEMISTRY
QED : 0.47
SAscore : 4.519
Fsp : 0.929
MCE-18 : 69
NPscore : 2.725
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 : 0.011
H-HT : 0.094
DILI : 0.053
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.691
Skin Sensitization : 0.056
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.757
Bioconcentration Factor : 3.141
IGC50 : 5.301
LC50FM : 6.275
LC50DM : 6.497
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.006
NR-ER : 0.387
NR-ER-LBD : 0.905
NR-PPAR-gamma : 0.011
SR-ARE : 0.057
SR-ATAD5 : 0.001
SR-HSE : 0.055
SR-MMP : 0.924
SR-p53 : 0.007
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 : 18.4
t1/2 : 0.011
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