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Plant Name |
Plant List having: 4-Beta-Methylergosta-7,24(28)-Dien-3-Beta-Ol | 1 | Begonia palmata |
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Details of : 4-Beta-Methylergosta-7,24(28)-Dien-3-Beta-Ol
Canonical Smiles : CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(=C)C(C)C)C)C)OC(=O)C
Inchi Key : ATSVMNCIUVPBNE-UHFFFAOYSA-N
IUPAC : [4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Pubchem ID : 629974
Smiles : C=C(CCC(C)C1CCC2C3=CCC4C(C)C(OC(C)=O)CCC4(C)C3CCC21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.38
Volume : 520.177
Density : 0.874
nHA : 2
nHD : 0
nRot : 7
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.318
Stereo Centers : 9
TPSA : 26.3
logS : -7.236
logP: 7.355
logD7.4 : 6.169
ABSORPTION
Caco-2 Permeability : -4.669
MDCK Permeability : 0.00000992908
Pgp-inhibitor : 0.729
Pgp-substrate : 0
HIA : 0.004
F20% : 0.471
F30% : 0.401
DISTRIBUTION
PPB : 0.991068
VD : 1.4
BBB Penetration : 0.939
Fu : 0.0218462
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.364
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.948
CYP 2C9 inhibitor : 0.107
CYP 2C9 substrate : 0.327
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.694
CYP 3A4 inhibitor : 0.28
CYP 3A4 substrate : 0.578
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MEDICINAL CHEMISTRY
QED : 0.297
SAscore : 4.72
Fsp : 0.839
MCE-18 : 73.263
NPscore : 2.949
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 : 0.005
H-HT : 0.091
DILI : 0.716
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.139
FDAMDD : 0.417
Skin Sensitization : 0.009
Carcinogencity : 0.043
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.568
Bioconcentration Factor : 2.88
IGC50 : 5.427
LC50FM : 6.762
LC50DM : 6.809
NR-AR : 0.013
NR-AR-LBD: 0.007
NR-AhR : 0
NR-Aromatase : 0.004
NR-ER : 0.28
NR-ER-LBD : 0.957
NR-PPAR-gamma : 0.008
SR-ARE : 0.065
SR-ATAD5 : 0.001
SR-HSE : 0.321
SR-MMP : 0.768
SR-p53 : 0.027
Acute/Aquatic Toxicity Rule : 0
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 : 6.607
t1/2 : 0.008
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