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

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Chemoinformaics analysis of Deoxy-Limonol


Physiochemical Properties
Molecular Weight 456.535 nRot 1
Heavy Atom Molecular Weight 424.279 nRig 32
Exact Molecular Weight 456.215 nRing 6
Solubility: LogS -4.54 nHRing 4
Solubility: LogP 2.709 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 65 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 70.3714
nHD 1 BPOL 40.7826
Medicinal Chemistry Properties
QED 0.644
Synth 5.735
Natural Product Likeliness 3.601
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.234
HIA 0.029
CACO-2 -5.156
Distribution
MDCK 0.0000316
BBB 0.987
PPB 0.920786
VDSS 1.776
Metabolism
FU 0.145636
CYP1A2-inh 0.007
CYP1A2-sub 0.281
CYP2c19-inh 0.185
CYP2c19-sub 0.756
CYP2c9-inh 0.358
CYP2c9-sub 0.048
CYP2d6-inh 0.01
CYP2d6-sub 0.104
CYP3a4-inh 0.583
CYP3a4-sub 0.599
Excretion
CL 12.306
T12 0.112
Toxicity
hERG 0.256
Ames 0.04
ROA 0.947
SkinSen 0.025
Carcinogencity 0.748
EI 0.257
Respiratory 0.981
NR-Aromatase 0.565
Antiviral Prediction
Antiviral Yes
Prediction 0.784713
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A database of all the medicinal plants having PAN India presence.
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