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

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Chemoinformaics analysis of Vinyl decanoate


Physiochemical Properties
Molecular Weight 198.306 nRot 9
Heavy Atom Molecular Weight 176.13 nRig 2
Exact Molecular Weight 198.162 nRing 0
Solubility: LogS -4.334 nHRing 0
Solubility: LogP 4.614 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 36.3134
nHD 0 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.32
Synth 2.172
Natural Product Likeliness 0.866
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.597
Distribution
MDCK 0.0000216
BBB 0.997
PPB 0.798537
VDSS 0.883
Metabolism
FU 0.281521
CYP1A2-inh 0.971
CYP1A2-sub 0.23
CYP2c19-inh 0.746
CYP2c19-sub 0.169
CYP2c9-inh 0.589
CYP2c9-sub 0.895
CYP2d6-inh 0.025
CYP2d6-sub 0.085
CYP3a4-inh 0.43
CYP3a4-sub 0.175
Excretion
CL 5.41
T12 0.783
Toxicity
hERG 0.008
Ames 0.003
ROA 0.036
SkinSen 0.957
Carcinogencity 0.753
EI 0.975
Respiratory 0.713
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.595668
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A database of all the medicinal plants having PAN India presence.
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