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Details of : Stigmasta-4,25-dien-3-one
Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=C)C
Inchi Key : IUJSEAGAJKMVBJ-XJZKHKOHSA-N
IUPAC : (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 71307334
Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.35
Volume : 476.795
Density : 0.861
nHA : 1
nHD : 0
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 22
Flexibility : 0.273
Stereo Centers : 8
TPSA : 17.07
logS : -6.816
logP: 7.377
logD7.4 : 6.112
ABSORPTION
Caco-2 Permeability : -4.809
MDCK Permeability : 0.00000732187
Pgp-inhibitor : 0.596
Pgp-substrate : 0
HIA : 0.006
F20% : 0.752
F30% : 0.85
DISTRIBUTION
PPB : 0.981764
VD : 2.311
BBB Penetration : 0.967
Fu : 0.0130193
METABOLISM
CYP 1A2 inhibitor : 0.081
CYP 1A2 substrate : 0.545
CYP 2C19 inhibitor : 0.114
CYP 2C19 substrate : 0.934
CYP 2C9 inhibitor : 0.164
CYP 2C9 substrate : 0.501
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.893
CYP 3A4 inhibitor : 0.387
CYP 3A4 substrate : 0.688
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MEDICINAL CHEMISTRY
QED : 0.404
SAscore : 4.52
Fsp : 0.828
MCE-18 : 68.264
NPscore : 2.748
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 : 0.115
H-HT : 0.363
DILI : 0.664
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.855
Skin Sensitization : 0.054
Carcinogencity : 0.149
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.963
Bioconcentration Factor : 2.89
IGC50 : 4.851
LC50FM : 5.095
LC50DM : 6.475
NR-AR : 0.008
NR-AR-LBD: 0.013
NR-AhR : 0
NR-Aromatase : 0.121
NR-ER : 0.142
NR-ER-LBD : 0.876
NR-PPAR-gamma : 0.847
SR-ARE : 0.19
SR-ATAD5 : 0.003
SR-HSE : 0.071
SR-MMP : 0.858
SR-p53 : 0.053
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 : 14.465
t1/2 : 0.036
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