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

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Chemoinformaics analysis of MACROCARPAL-A


Physiochemical Properties
Molecular Weight 472.622 nRot 6
Heavy Atom Molecular Weight 432.302 nRig 21
Exact Molecular Weight 472.283 nRing 4
Solubility: LogS -3.952 nHRing 0
Solubility: LogP 6.371 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 78.2437
nHD 4 BPOL 41.8643
Medicinal Chemistry Properties
QED 0.412
Synth 5.006
Natural Product Likeliness 1.86
NR-PPAR-gamma 0.919
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.035
CACO-2 -4.684
Distribution
MDCK 0.000014
BBB 0.261
PPB 1.0102
VDSS 3.11
Metabolism
FU 0.00942741
CYP1A2-inh 0.068
CYP1A2-sub 0.377
CYP2c19-inh 0.066
CYP2c19-sub 0.573
CYP2c9-inh 0.297
CYP2c9-sub 0.967
CYP2d6-inh 0.036
CYP2d6-sub 0.197
CYP3a4-inh 0.088
CYP3a4-sub 0.219
Excretion
CL 5.165
T12 0.037
Toxicity
hERG 0.001
Ames 0.026
ROA 0.494
SkinSen 0.356
Carcinogencity 0.031
EI 0.392
Respiratory 0.883
NR-Aromatase 0.615
Antiviral Prediction
Antiviral Yes
Prediction 0.845714
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A database of all the medicinal plants having PAN India presence.
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