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

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Chemoinformaics analysis of Pentadecanoic acid


Physiochemical Properties
Molecular Weight 242.403 nRot 13
Heavy Atom Molecular Weight 212.163 nRig 1
Exact Molecular Weight 242.225 nRing 0
Solubility: LogS -4.814 nHRing 0
Solubility: LogP 6.283 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 46.6578
nHD 1 BPOL 30.9642
Medicinal Chemistry Properties
QED 0.453
Synth 1.664
Natural Product Likeliness 0.408
NR-PPAR-gamma 0.976
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.017
Pgp-sub 0
HIA 0.005
CACO-2 -4.996
Distribution
MDCK 0.0000267
BBB 0.094
PPB 0.986521
VDSS 0.514
Metabolism
FU 0.011166
CYP1A2-inh 0.298
CYP1A2-sub 0.199
CYP2c19-inh 0.146
CYP2c19-sub 0.154
CYP2c9-inh 0.213
CYP2c9-sub 0.988
CYP2d6-inh 0.007
CYP2d6-sub 0.06
CYP3a4-inh 0.02
CYP3a4-sub 0.021
Excretion
CL 2.343
T12 0.67
Toxicity
hERG 0.047
Ames 0.005
ROA 0.033
SkinSen 0.869
Carcinogencity 0.07
EI 0.981
Respiratory 0.873
NR-Aromatase 0.035
Antiviral Prediction
Antiviral Yes
Prediction 0.767178
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A database of all the medicinal plants having PAN India presence.
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