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

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Chemoinformaics analysis of NONADECANOIC-ACID


Physiochemical Properties
Molecular Weight 298.511 nRot 17
Heavy Atom Molecular Weight 260.207 nRig 1
Exact Molecular Weight 298.287 nRing 0
Solubility: LogS -6.079 nHRing 0
Solubility: LogP 7.984 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 58.6721
nHD 1 BPOL 38.9899
Medicinal Chemistry Properties
QED 0.302
Synth 1.669
Natural Product Likeliness 0.33
NR-PPAR-gamma 0.979
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.005
CACO-2 -5.084
Distribution
MDCK 0.0000191
BBB 0.022
PPB 0.992215
VDSS 0.817
Metabolism
FU 0.00857215
CYP1A2-inh 0.249
CYP1A2-sub 0.179
CYP2c19-inh 0.274
CYP2c19-sub 0.064
CYP2c9-inh 0.106
CYP2c9-sub 0.992
CYP2d6-inh 0.012
CYP2d6-sub 0.04
CYP3a4-inh 0.042
CYP3a4-sub 0.013
Excretion
CL 2.473
T12 0.412
Toxicity
hERG 0.087
Ames 0.005
ROA 0.021
SkinSen 0.935
Carcinogencity 0.045
EI 0.959
Respiratory 0.896
NR-Aromatase 0.081
Antiviral Prediction
Antiviral No
Prediction 0.58312
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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