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

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Chemoinformaics analysis of fertaric-acid


Physiochemical Properties
Molecular Weight 725.8 nRot 14
Heavy Atom Molecular Weight 678.424 nRig 25
Exact Molecular Weight 725.338 nRing 3
Solubility: LogS -1.793 nHRing 1
Solubility: LogP -0.408 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 99 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 47 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 7 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 105.509
nHD 8 BPOL 58.1107
Medicinal Chemistry Properties
QED 0.191
Synth 4.847
Natural Product Likeliness 2.376
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.9
HIA 0.965
CACO-2 -6.208
Distribution
MDCK 0.000153986
BBB 0.473
PPB 0.275621
VDSS 0.417
Metabolism
FU 0.385906
CYP1A2-inh 0.004
CYP1A2-sub 0.103
CYP2c19-inh 0.006
CYP2c19-sub 0.599
CYP2c9-inh 0.001
CYP2c9-sub 0.112
CYP2d6-inh 0.003
CYP2d6-sub 0.219
CYP3a4-inh 0.046
CYP3a4-sub 0.124
Excretion
CL 3.144
T12 0.499
Toxicity
hERG 0.071
Ames 0.08
ROA 0.861
SkinSen 0.011
Carcinogencity 0.886
EI 0.005
Respiratory 0.696
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.771817
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A database of all the medicinal plants having PAN India presence.
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