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Plant Name |
Plant List having: (3beta,5alpha,24S)-Stigmasta-7,25-dien-3-ol | 1 | Momordica charantia |
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Details of : (3beta,5alpha,24S)-Stigmasta-7,25-dien-3-ol
Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C
Inchi Key : CMQUSRGUOMCHOZ-UHFFFAOYSA-N
IUPAC : 17-(5-ethyl-6-methylhept-6-en-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 : 623142
Smiles : C=C(C)C(CC)CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 9
TPSA : 20.23
logS : -7.055
logP: 7.178
logD7.4 : 5.882
ABSORPTION
Caco-2 Permeability : -4.696
MDCK Permeability : 0.00000871854
Pgp-inhibitor : 0.053
Pgp-substrate : 0
HIA : 0.01
F20% : 0.651
F30% : 0.225
DISTRIBUTION
PPB : 0.979458
VD : 1.74
BBB Penetration : 0.927
Fu : 0.0103627
METABOLISM
CYP 1A2 inhibitor : 0.094
CYP 1A2 substrate : 0.584
CYP 2C19 inhibitor : 0.082
CYP 2C19 substrate : 0.9
CYP 2C9 inhibitor : 0.172
CYP 2C9 substrate : 0.359
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.899
CYP 3A4 inhibitor : 0.424
CYP 3A4 substrate : 0.478
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 4.661
Fsp : 0.862
MCE-18 : 69
NPscore : 2.884
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 : 0.02
H-HT : 0.151
DILI : 0.025
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.864
Skin Sensitization : 0.03
Carcinogencity : 0.044
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.785
Bioconcentration Factor : 2.875
IGC50 : 5.314
LC50FM : 6.307
LC50DM : 6.844
NR-AR : 0.005
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.018
NR-ER : 0.269
NR-ER-LBD : 0.895
NR-PPAR-gamma : 0.036
SR-ARE : 0.09
SR-ATAD5 : 0.002
SR-HSE : 0.067
SR-MMP : 0.926
SR-p53 : 0.017
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 : 15.969
t1/2 : 0.009
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