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Plant Name |
Plant List having: 4-Alpha-Methylstigmasta-7,24(28)-Dien-3beta-Ol | 1 | Begonia palmata |
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Details of : 4-Alpha-Methylstigmasta-7,24(28)-Dien-3beta-Ol
Canonical Smiles : CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C
Inchi Key : LPZCCMIISIBREI-SRRJBYSMSA-N
IUPAC : (3S,4S,5S)-4,10,13-trimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 91746591
Smiles : CC=C(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 496.727
Density : 0.858
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 9
TPSA : 20.23
logS : -6.998
logP: 7.517
logD7.4 : 6.414
ABSORPTION
Caco-2 Permeability : -4.578
MDCK Permeability : 0.00000634605
Pgp-inhibitor : 0.258
Pgp-substrate : 0
HIA : 0.007
F20% : 0.837
F30% : 0.737
DISTRIBUTION
PPB : 0.994606
VD : 2.739
BBB Penetration : 0.884
Fu : 0.0159935
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.466
CYP 2C19 inhibitor : 0.075
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.109
CYP 2C9 substrate : 0.465
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.685
CYP 3A4 inhibitor : 0.236
CYP 3A4 substrate : 0.527
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 4.788
Fsp : 0.867
MCE-18 : 71
NPscore : 3.05
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 : 0.006
H-HT : 0.056
DILI : 0.257
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.105
FDAMDD : 0.545
Skin Sensitization : 0.009
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.804
Bioconcentration Factor : 3.278
IGC50 : 5.262
LC50FM : 6.785
LC50DM : 6.748
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.005
NR-ER : 0.342
NR-ER-LBD : 0.897
NR-PPAR-gamma : 0.004
SR-ARE : 0.045
SR-ATAD5 : 0.001
SR-HSE : 0.178
SR-MMP : 0.872
SR-p53 : 0.005
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 : 13.85
t1/2 : 0.008
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