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

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Chemoinformaics analysis of Melastomic acid


Physiochemical Properties
Molecular Weight 456.711 nRot 2
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -4.896 nHRing 0
Solubility: LogP 6.264 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 84.5121
nHD 2 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.431
Synth 4.917
Natural Product Likeliness 2.852
NR-PPAR-gamma 0.49
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.02
CACO-2 -5.243
Distribution
MDCK 0.0000122
BBB 0.226
PPB 0.98483
VDSS 0.855
Metabolism
FU 0.0327902
CYP1A2-inh 0.013
CYP1A2-sub 0.825
CYP2c19-inh 0.031
CYP2c19-sub 0.955
CYP2c9-inh 0.141
CYP2c9-sub 0.56
CYP2d6-inh 0.008
CYP2d6-sub 0.636
CYP3a4-inh 0.238
CYP3a4-sub 0.52
Excretion
CL 4.329
T12 0.016
Toxicity
hERG 0.099
Ames 0.03
ROA 0.354
SkinSen 0.1
Carcinogencity 0.097
EI 0.012
Respiratory 0.914
NR-Aromatase 0.725
Antiviral Prediction
Antiviral No
Prediction 0.710052
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