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

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Chemoinformaics analysis of 2-Eicosanone


Physiochemical Properties
Molecular Weight 296.539 nRot 17
Heavy Atom Molecular Weight 256.219 nRig 1
Exact Molecular Weight 296.308 nRing 0
Solubility: LogS -6.856 nHRing 0
Solubility: LogP 8.033 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 60.8737
nHD 0 BPOL 40.9963
Medicinal Chemistry Properties
QED 0.259
Synth 1.705
Natural Product Likeliness 0.344
NR-PPAR-gamma 0.403
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -4.921
Distribution
MDCK 0.00000842
BBB 0.059
PPB 0.988894
VDSS 2.48
Metabolism
FU 0.0127277
CYP1A2-inh 0.13
CYP1A2-sub 0.185
CYP2c19-inh 0.271
CYP2c19-sub 0.063
CYP2c9-inh 0.084
CYP2c9-sub 0.967
CYP2d6-inh 0.154
CYP2d6-sub 0.087
CYP3a4-inh 0.191
CYP3a4-sub 0.038
Excretion
CL 3.988
T12 0.126
Toxicity
hERG 0.318
Ames 0.005
ROA 0.016
SkinSen 0.951
Carcinogencity 0.035
EI 0.915
Respiratory 0.797
NR-Aromatase 0.057
Antiviral Prediction
Antiviral No
Prediction 0.58312
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A database of all the medicinal plants having PAN India presence.
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