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

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Chemoinformaics analysis of Isocitric acid


Physiochemical Properties
Molecular Weight 192.123 nRot 5
Heavy Atom Molecular Weight 184.059 nRig 6
Exact Molecular Weight 192.027 nRing 0
Solubility: LogS -0.297 nHRing 0
Solubility: LogP -0.424 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 4 APOL 20.9683
nHD 4 BPOL 10.6297
Medicinal Chemistry Properties
QED 0.343
Synth 2.442
Natural Product Likeliness 1.078
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.039
HIA 0.25
CACO-2 -5.277
Distribution
MDCK 0.000380523
BBB 0.06
PPB 0.414576
VDSS 1.304
Metabolism
FU 0.655368
CYP1A2-inh 0.031
CYP1A2-sub 0.096
CYP2c19-inh 0.025
CYP2c19-sub 0.139
CYP2c9-inh 0.01
CYP2c9-sub 0.453
CYP2d6-inh 0.016
CYP2d6-sub 0.273
CYP3a4-inh 0.007
CYP3a4-sub 0.055
Excretion
CL 4.433
T12 0.903
Toxicity
hERG 0.008
Ames 0.515
ROA 0.035
SkinSen 0.918
Carcinogencity 0.665
EI 0.639
Respiratory 0.497
NR-Aromatase 0.053
Antiviral Prediction
Antiviral No
Prediction 0.881778
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A database of all the medicinal plants having PAN India presence.
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