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Plant Name |
Plant List having: 3β-Hydroxy stigmasta 5,22-dien-7-one | 1 | Ficus hispida |
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Details of : 3β-Hydroxy stigmasta 5,22-dien-7-one
Canonical Smiles : O[C@@H]1CC2=CC([C@H]3[C@@H]4CC[C@H]([C@@H](C=C[C@@H](CC)C(C)C)C)[C@]4(CC[C@@H]3[C@]2(CC1)C)C)=O
Inchi Key : UKMCCFHULJHJNS-ZIHMWMKCSA-N
IUPAC :
Pubchem ID :
Smiles : CC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2C3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.35
Volume : 485.585
Density : 0.878
nHA : 2
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 9
TPSA : 37.3
logS : -6.072
logP: 6.433
logD7.4 : 5.511
ABSORPTION
Caco-2 Permeability : -4.72
MDCK Permeability : 0.0000117091
Pgp-inhibitor : 0.998
Pgp-substrate : 0.056
HIA : 0.003
F20% : 0.987
F30% : 0.936
DISTRIBUTION
PPB : 0.964389
VD : 0.944
BBB Penetration : 0.153
Fu : 0.0124855
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.682
CYP 2C19 inhibitor : 0.239
CYP 2C19 substrate : 0.943
CYP 2C9 inhibitor : 0.374
CYP 2C9 substrate : 0.051
CYP 2D6 inhibitor : 0.078
CYP 2D6 substrate : 0.259
CYP 3A4 inhibitor : 0.917
CYP 3A4 substrate : 0.871
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MEDICINAL CHEMISTRY
QED : 0.481
SAscore : 4.714
Fsp : 0.828
MCE-18 : 70.792
NPscore : 2.881
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.06
H-HT : 0.057
DILI : 0.104
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.365
Skin Sensitization : 0.769
Carcinogencity : 0.068
Eye Corrosion : 0.078
Eye Irritation : 0.213
Respiratory Toxicity : 0.92
Bioconcentration Factor : 2.673
IGC50 : 4.945
LC50FM : 6.083
LC50DM : 5.802
NR-AR : 0.114
NR-AR-LBD: 0.158
NR-AhR : 0.001
NR-Aromatase : 0.024
NR-ER : 0.273
NR-ER-LBD : 0.513
NR-PPAR-gamma : 0.009
SR-ARE : 0.092
SR-ATAD5 : 0.01
SR-HSE : 0.053
SR-MMP : 0.861
SR-p53 : 0.225
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.816
t1/2 : 0.129
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