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Details of : (3á,24s)-,Lup-20(29)-en-3-one
Canonical Smiles : CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C
Inchi Key : GRBHNQFQFHLCHO-UHFFFAOYSA-N
IUPAC : 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Pubchem ID : 323075
Smiles : C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.37
Volume : 488.171
Density : 0.869
nHA : 1
nHD : 0
nRot : 1
nRing : 5
Max Ring : 21
nHet: 1
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 9
TPSA : 17.07
logS : -6.746
logP: 7.284
logD7.4 : 5.636
ABSORPTION
Caco-2 Permeability : -5.102
MDCK Permeability : 0.00000755743
Pgp-inhibitor : 0.281
Pgp-substrate : 0
HIA : 0.016
F20% : 0.687
F30% : 0.959
DISTRIBUTION
PPB : 0.988298
VD : 1.805
BBB Penetration : 0.791
Fu : 0.0248613
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.681
CYP 2C19 inhibitor : 0.07
CYP 2C19 substrate : 0.981
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.676
CYP 2D6 inhibitor : 0.054
CYP 2D6 substrate : 0.883
CYP 3A4 inhibitor : 0.216
CYP 3A4 substrate : 0.719
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.643
Fsp : 0.9
MCE-18 : 99.965
NPscore : 3.057
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 : 0.018
H-HT : 0.305
DILI : 0.028
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.301
FDAMDD : 0.82
Skin Sensitization : 0.038
Carcinogencity : 0.031
Eye Corrosion : 0.003
Eye Irritation : 0.117
Respiratory Toxicity : 0.958
Bioconcentration Factor : 3.042
IGC50 : 5.261
LC50FM : 6.544
LC50DM : 6.665
NR-AR : 0.006
NR-AR-LBD: 0.032
NR-AhR : 0
NR-Aromatase : 0.571
NR-ER : 0.272
NR-ER-LBD : 0.794
NR-PPAR-gamma : 0.014
SR-ARE : 0.075
SR-ATAD5 : 0.004
SR-HSE : 0.1
SR-MMP : 0.639
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
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 : 17.988
t1/2 : 0.028
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