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Details of : Stigmasta-7,22,25-trien-3beta-ol
Canonical Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C
Inchi Key : IMWBKGMKWXIXEQ-FXIAWGAOSA-N
IUPAC : (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 5283656
Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)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 : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 9
TPSA : 20.23
logS : -6.969
logP: 6.957
logD7.4 : 5.728
ABSORPTION
Caco-2 Permeability : -4.605
MDCK Permeability : 0.00000794807
Pgp-inhibitor : 0.01
Pgp-substrate : 0
HIA : 0.023
F20% : 0.66
F30% : 0.54
DISTRIBUTION
PPB : 0.979258
VD : 1.827
BBB Penetration : 0.919
Fu : 0.0135116
METABOLISM
CYP 1A2 inhibitor : 0.077
CYP 1A2 substrate : 0.672
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.918
CYP 2C9 inhibitor : 0.199
CYP 2C9 substrate : 0.155
CYP 2D6 inhibitor : 0.068
CYP 2D6 substrate : 0.893
CYP 3A4 inhibitor : 0.643
CYP 3A4 substrate : 0.538
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MEDICINAL CHEMISTRY
QED : 0.46
SAscore : 4.909
Fsp : 0.793
MCE-18 : 69.577
NPscore : 3.065
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 : 0.004
H-HT : 0.014
DILI : 0.012
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.048
FDAMDD : 0.819
Skin Sensitization : 0.013
Carcinogencity : 0.039
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.628
Bioconcentration Factor : 3.42
IGC50 : 5.43
LC50FM : 6.606
LC50DM : 6.953
NR-AR : 0
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.006
NR-ER : 0.287
NR-ER-LBD : 0.876
NR-PPAR-gamma : 0.01
SR-ARE : 0.118
SR-ATAD5 : 0.001
SR-HSE : 0.095
SR-MMP : 0.951
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.503
t1/2 : 0.01
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