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

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Chemoinformaics analysis of ETHYL-LINOLENATE


Physiochemical Properties
Molecular Weight 306.49 nRot 14
Heavy Atom Molecular Weight 272.218 nRig 4
Exact Molecular Weight 306.256 nRing 0
Solubility: LogS -6.24 nHRing 0
Solubility: LogP 6.653 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 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 20 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 2 APOL 57.675
nHD 0 BPOL 36.713
Medicinal Chemistry Properties
QED 0.219
Synth 2.574
Natural Product Likeliness 1.03
NR-PPAR-gamma 0.453
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.451
Distribution
MDCK 0.0000255
BBB 0.196
PPB 0.959288
VDSS 1.948
Metabolism
FU 0.022581
CYP1A2-inh 0.97
CYP1A2-sub 0.149
CYP2c19-inh 0.715
CYP2c19-sub 0.057
CYP2c9-inh 0.859
CYP2c9-sub 0.933
CYP2d6-inh 0.253
CYP2d6-sub 0.133
CYP3a4-inh 0.706
CYP3a4-sub 0.084
Excretion
CL 9.274
T12 0.325
Toxicity
hERG 0.027
Ames 0.111
ROA 0.004
SkinSen 0.979
Carcinogencity 0.353
EI 0.979
Respiratory 0.599
NR-Aromatase 0.516
Antiviral Prediction
Antiviral Yes
Prediction 0.526075
OSADHI

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