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

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Chemoinformaics analysis of Mendelic acid


Physiochemical Properties
Molecular Weight 152.149 nRot 2
Heavy Atom Molecular Weight 144.085 nRig 7
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS -1.279 nHRing 0
Solubility: LogP 0.65 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 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 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 21.1003
nHD 2 BPOL 8.89366
Medicinal Chemistry Properties
QED 0.659
Synth 2.055
Natural Product Likeliness 0.37
NR-PPAR-gamma 0.421
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.166
HIA 0.023
CACO-2 -5.419
Distribution
MDCK 0.000663789
BBB 0.508
PPB 0.462886
VDSS 0.185
Metabolism
FU 0.53482
CYP1A2-inh 0.03
CYP1A2-sub 0.069
CYP2c19-inh 0.034
CYP2c19-sub 0.231
CYP2c9-inh 0.01
CYP2c9-sub 0.591
CYP2d6-inh 0.011
CYP2d6-sub 0.223
CYP3a4-inh 0.007
CYP3a4-sub 0.062
Excretion
CL 1.491
T12 0.853
Toxicity
hERG 0.012
Ames 0.006
ROA 0.097
SkinSen 0.176
Carcinogencity 0.011
EI 0.985
Respiratory 0.06
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.851355
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