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

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Chemoinformaics analysis of Decanoic acid


Physiochemical Properties
Molecular Weight 172.268 nRot 8
Heavy Atom Molecular Weight 152.108 nRig 23
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -4.045 nHRing 0
Solubility: LogP 3.458 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 31.6399
nHD 1 BPOL 20.9321
Medicinal Chemistry Properties
QED 0.23
Synth 5.821
Natural Product Likeliness 2.598
NR-PPAR-gamma 0.831
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.996
Pgp-sub 0.923
HIA 0.207
CACO-2 -5.201
Distribution
MDCK 0.0000529
BBB 0.583
PPB 0.814648
VDSS 1.135
Metabolism
FU 0.227459
CYP1A2-inh 0.005
CYP1A2-sub 0.078
CYP2c19-inh 0.021
CYP2c19-sub 0.303
CYP2c9-inh 0.201
CYP2c9-sub 0.07
CYP2d6-inh 0.026
CYP2d6-sub 0.089
CYP3a4-inh 0.459
CYP3a4-sub 0.599
Excretion
CL 5.911
T12 0.203
Toxicity
hERG 0.006
Ames 0.023
ROA 0.996
SkinSen 0.017
Carcinogencity 0.078
EI 0.022
Respiratory 0.09
NR-Aromatase 0.166
Antiviral Prediction
Antiviral No
Prediction 0.920474
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A database of all the medicinal plants having PAN India presence.
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