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

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Chemoinformaics analysis of Ethyl heptanoate


Physiochemical Properties
Molecular Weight 158.241 nRot 6
Heavy Atom Molecular Weight 140.097 nRig 24
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -1.864 nHRing 0
Solubility: LogP 2.609 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 28.6363
nHD 0 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.873
Synth 4.116
Natural Product Likeliness 1.197
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0.788
HIA 0.002
CACO-2 -4.673
Distribution
MDCK 0.0000221
BBB 0.974
PPB 0.926195
VDSS 1.169
Metabolism
FU 0.0594656
CYP1A2-inh 0.817
CYP1A2-sub 0.942
CYP2c19-inh 0.749
CYP2c19-sub 0.862
CYP2c9-inh 0.076
CYP2c9-sub 0.669
CYP2d6-inh 0.944
CYP2d6-sub 0.928
CYP3a4-inh 0.824
CYP3a4-sub 0.926
Excretion
CL 19.41
T12 0.382
Toxicity
hERG 0.101
Ames 0.426
ROA 0.34
SkinSen 0.47
Carcinogencity 0.804
EI 0.013
Respiratory 0.871
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.95098
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A database of all the medicinal plants having PAN India presence.
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