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

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Chemoinformaics analysis of 2-Nonynoicacid


Physiochemical Properties
Molecular Weight 154.209 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 16
Exact Molecular Weight 154.099 nRing 0
Solubility: LogS -3.616 nHRing 0
Solubility: LogP 2.288 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 14 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 1 APOL 25.9691
nHD 1 BPOL 14.9129
Medicinal Chemistry Properties
QED 0.556
Synth 2.421
Natural Product Likeliness 0.782
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.825
HIA 0.005
CACO-2 -4.744
Distribution
MDCK 0.000032
BBB 0.857
PPB 0.893832
VDSS 0.789
Metabolism
FU 0.091165
CYP1A2-inh 0.982
CYP1A2-sub 0.885
CYP2c19-inh 0.853
CYP2c19-sub 0.343
CYP2c9-inh 0.412
CYP2c9-sub 0.765
CYP2d6-inh 0.451
CYP2d6-sub 0.72
CYP3a4-inh 0.068
CYP3a4-sub 0.251
Excretion
CL 3.46
T12 0.334
Toxicity
hERG 0.036
Ames 0.899
ROA 0.174
SkinSen 0.125
Carcinogencity 0.926
EI 0.947
Respiratory 0.904
NR-Aromatase 0.028
Antiviral Prediction
Antiviral No
Prediction 0.949697
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A database of all the medicinal plants having PAN India presence.
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