OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Sterculic acid


Physiochemical Properties
Molecular Weight 294.479 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 4
Exact Molecular Weight 294.256 nRing 1
Solubility: LogS -4.583 nHRing 0
Solubility: LogP 6.66 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 56.005
nHD 1 BPOL 34.977
Medicinal Chemistry Properties
QED 0.286
Synth 2.382
Natural Product Likeliness 0.733
NR-PPAR-gamma 0.977
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.053
Pgp-sub 0
HIA 0.003
CACO-2 -5.069
Distribution
MDCK 0.0000215
BBB 0.056
PPB 0.969886
VDSS 0.967
Metabolism
FU 0.00627324
CYP1A2-inh 0.232
CYP1A2-sub 0.186
CYP2c19-inh 0.173
CYP2c19-sub 0.066
CYP2c9-inh 0.231
CYP2c9-sub 0.987
CYP2d6-inh 0.008
CYP2d6-sub 0.077
CYP3a4-inh 0.059
CYP3a4-sub 0.025
Excretion
CL 2.059
T12 0.582
Toxicity
hERG 0.03
Ames 0.004
ROA 0.016
SkinSen 0.927
Carcinogencity 0.094
EI 0.948
Respiratory 0.489
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.538234
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A database of all the medicinal plants having PAN India presence.
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