Canonical Smiles : Cc12Ccc3C(C1Ccc2C4Coc5(Cc4Oc(=O)C5Coc)C)Cc=C6C3(C(=O)C=Cc6)C
Inchi Key : Qsafwoivmcikkr-Mzlzuqkwsa-N
IUPAC : (1R,5R,8R)-8-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-1-Oxo-4,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl]-4-(Methoxymethyl)-5-Methyl-2,6-Dioxabicyclo[3.3.1]Nonan-3-One
Pubchem ID : 101588714
Smiles : COCC1C(=O)OC2CC1(C)OCC2C1CCC2C3CC=C4C=CCC(=O)C4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.29
Volume : 492.207
Density : 0.951
nHA : 5
nHD : 0
nRot : 3
nRing : 6
Max Ring : 17
nHet: 5
fChar : 0
nRig : 32
Flexibility : 0.094
Stereo Centers : 10
TPSA : 61.83
logS : -4.721
logP: 3.764
logD7.4 : 3.74
ABSORPTION
Caco-2 Permeability : -4.916
MDCK Permeability : 0.0000436431
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.018
F20% : 0.346
F30% : 0.832
DISTRIBUTION
PPB : 0.93029
VD : 1.478
BBB Penetration : 0.919
Fu : 0.034533
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.519
CYP 2C19 inhibitor : 0.083
CYP 2C19 substrate : 0.942
CYP 2C9 inhibitor : 0.115
CYP 2C9 substrate : 0.069
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.58
CYP 3A4 inhibitor : 0.626
CYP 3A4 substrate : 0.911
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MEDICINAL CHEMISTRY
QED : 0.552
SAscore : 5.939
Fsp : 0.793
MCE-18 : 99.615
NPscore : 2.923
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.657
H-HT : 0.289
DILI : 0.141
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.372
FDAMDD : 0.929
Skin Sensitization : 0.276
Carcinogencity : 0.455
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.916
Bioconcentration Factor : 1.711
IGC50 : 4.01
LC50FM : 4.173
LC50DM : 4.982
NR-AR : 0.049
NR-AR-LBD: 0.666
NR-AhR : 0.001
NR-Aromatase : 0.795
NR-ER : 0.192
NR-ER-LBD : 0.921
NR-PPAR-gamma : 0.359
SR-ARE : 0.789
SR-ATAD5 : 0.43
SR-HSE : 0.15
SR-MMP : 0.851
SR-p53 : 0.883
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.623
t1/2 : 0.103
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