Canonical Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(=C)C
Inchi Key : FDZUARYEPYKOOJ-UHFFFAOYSA-N
IUPAC : 2-[[17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 78077048
Smiles : C=C(C)C(C=CC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)CC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 572.41
Volume : 615.966
Density : 0.929
nHA : 6
nHD : 4
nRot : 8
nRing : 5
Max Ring : 17
nHet: 6
fChar : 0
nRig : 28
Flexibility : 0.286
Stereo Centers : 14
TPSA : 99.38
logS : -4.273
logP: 5.424
logD7.4 : 4.796
ABSORPTION
Caco-2 Permeability : -4.799
MDCK Permeability : 0.0000168519
Pgp-inhibitor : 0.028
Pgp-substrate : 0.002
HIA : 0.174
F20% : 0.075
F30% : 0.035
DISTRIBUTION
PPB : 0.983025
VD : 1.889
BBB Penetration : 0.058
Fu : 0.0216848
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.461
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.86
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.103
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.774
CYP 3A4 inhibitor : 0.185
CYP 3A4 substrate : 0.428
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MEDICINAL CHEMISTRY
QED : 0.285
SAscore : 5.253
Fsp : 0.829
MCE-18 : 91.875
NPscore : 2.935
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 : 0.008
H-HT : 0.045
DILI : 0.02
AMES Toxicity : 0.064
Rat Oral Acute Toxicity : 0.106
FDAMDD : 0.514
Skin Sensitization : 0.007
Carcinogencity : 0.076
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.645
Bioconcentration Factor : 2.221
IGC50 : 4.805
LC50FM : 5.316
LC50DM : 6.435
NR-AR : 0.001
NR-AR-LBD: 0.005
NR-AhR : 0
NR-Aromatase : 0.087
NR-ER : 0.091
NR-ER-LBD : 0.685
NR-PPAR-gamma : 0.007
SR-ARE : 0.157
SR-ATAD5 : 0.011
SR-HSE : 0.077
SR-MMP : 0.929
SR-p53 : 0.341
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 : 3.473
t1/2 : 0.019
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