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Details of : Stigmasta-4,22-dien-3-one
Canonical Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C
Inchi Key : MKGZDUKUQPPHFM-LPJPOILFSA-N
IUPAC : (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-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 : 6442194
Smiles : CCC(C=CC(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 : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 8
TPSA : 17.07
logS : -6.857
logP: 7.409
logD7.4 : 6.441
ABSORPTION
Caco-2 Permeability : -4.741
MDCK Permeability : 0.00000639675
Pgp-inhibitor : 0.413
Pgp-substrate : 0
HIA : 0.005
F20% : 0.008
F30% : 0.844
DISTRIBUTION
PPB : 0.99078
VD : 2.211
BBB Penetration : 0.944
Fu : 0.0153204
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.588
CYP 2C19 inhibitor : 0.115
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.128
CYP 2C9 substrate : 0.186
CYP 2D6 inhibitor : 0.034
CYP 2D6 substrate : 0.632
CYP 3A4 inhibitor : 0.427
CYP 3A4 substrate : 0.857
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MEDICINAL CHEMISTRY
QED : 0.419
SAscore : 4.593
Fsp : 0.828
MCE-18 : 68.264
NPscore : 2.713
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 : 0.017
H-HT : 0.028
DILI : 0.685
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.371
Skin Sensitization : 0.049
Carcinogencity : 0.068
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.943
Bioconcentration Factor : 3.052
IGC50 : 5.048
LC50FM : 5.468
LC50DM : 6.025
NR-AR : 0
NR-AR-LBD: 0.004
NR-AhR : 0.001
NR-Aromatase : 0.012
NR-ER : 0.242
NR-ER-LBD : 0.893
NR-PPAR-gamma : 0.109
SR-ARE : 0.109
SR-ATAD5 : 0.001
SR-HSE : 0.067
SR-MMP : 0.929
SR-p53 : 0.019
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 : 15.472
t1/2 : 0.04
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