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

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Chemoinformaics analysis of Docosanal


Physiochemical Properties
Molecular Weight 324.593 nRot 20
Heavy Atom Molecular Weight 280.241 nRig 25
Exact Molecular Weight 324.339 nRing 0
Solubility: LogS -3.905 nHRing 0
Solubility: LogP 2.38 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 66.8809
nHD 0 BPOL 45.0091
Medicinal Chemistry Properties
QED 0.581
Synth 4.864
Natural Product Likeliness 2.247
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.996
Pgp-sub 0.158
HIA 0.683
CACO-2 -5.084
Distribution
MDCK 0.0000358
BBB 0.956
PPB 0.539727
VDSS 1.455
Metabolism
FU 0.527598
CYP1A2-inh 0.018
CYP1A2-sub 0.907
CYP2c19-inh 0.107
CYP2c19-sub 0.896
CYP2c9-inh 0.034
CYP2c9-sub 0.153
CYP2d6-inh 0.972
CYP2d6-sub 0.868
CYP3a4-inh 0.582
CYP3a4-sub 0.674
Excretion
CL 1.868
T12 0.009
Toxicity
hERG 0.026
Ames 0.095
ROA 0.978
SkinSen 0.046
Carcinogencity 0.932
EI 0.039
Respiratory 0.969
NR-Aromatase 0.061
Antiviral Prediction
Antiviral No
Prediction 0.809329
OSADHI

A database of all the medicinal plants having PAN India presence.
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