Canonical Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Inchi Key : ITYGLICZKGWOPA-CMDGGOBGSA-N
IUPAC : 2-[[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 12960498
Smiles : CCC(C=CC(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 574.42
Volume : 618.602
Density : 0.929
nHA : 6
nHD : 4
nRot : 8
nRing : 5
Max Ring : 17
nHet: 6
fChar : 0
nRig : 27
Flexibility : 0.296
Stereo Centers : 14
TPSA : 99.38
logS : -4.517
logP: 5.565
logD7.4 : 5.168
ABSORPTION
Caco-2 Permeability : -4.863
MDCK Permeability : 0.0000380651
Pgp-inhibitor : 0.074
Pgp-substrate : 0.004
HIA : 0.207
F20% : 0.032
F30% : 0.372
DISTRIBUTION
PPB : 0.987317
VD : 1.588
BBB Penetration : 0.155
Fu : 0.0114908
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.294
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.792
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.096
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.269
CYP 3A4 inhibitor : 0.241
CYP 3A4 substrate : 0.496
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MEDICINAL CHEMISTRY
QED : 0.281
SAscore : 5.245
Fsp : 0.886
MCE-18 : 91.212
NPscore : 2.812
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.016
DILI : 0.012
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.091
FDAMDD : 0.212
Skin Sensitization : 0.007
Carcinogencity : 0.023
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.683
Bioconcentration Factor : 2.8
IGC50 : 5.359
LC50FM : 6.537
LC50DM : 6.567
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.014
NR-ER : 0.176
NR-ER-LBD : 0.705
NR-PPAR-gamma : 0.007
SR-ARE : 0.042
SR-ATAD5 : 0.001
SR-HSE : 0.05
SR-MMP : 0.943
SR-p53 : 0.059
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 : 5.095
t1/2 : 0.016
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