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

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Chemoinformaics analysis of Neomangiferin


Physiochemical Properties
Molecular Weight 584.483 nRot 5
Heavy Atom Molecular Weight 556.259 nRig 29
Exact Molecular Weight 584.138 nRing 5
Solubility: LogS -2.552 nHRing 3
Solubility: LogP -0.965 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 16 No. of Arom Bond 16
nHA 16 APOL 73.2522
nHD 11 BPOL 35.9018
Medicinal Chemistry Properties
QED 0.131
Synth 4.81
Natural Product Likeliness 1.899
NR-PPAR-gamma 0.079
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.996
HIA 0.981
CACO-2 -6.495
Distribution
MDCK 0.0000202
BBB 0.132
PPB 0.72895
VDSS 0.621
Metabolism
FU 0.24303
CYP1A2-inh 0.035
CYP1A2-sub 0.021
CYP2c19-inh 0.008
CYP2c19-sub 0.059
CYP2c9-inh 0.001
CYP2c9-sub 0.082
CYP2d6-inh 0.001
CYP2d6-sub 0.126
CYP3a4-inh 0.004
CYP3a4-sub 0.001
Excretion
CL 1.283
T12 0.801
Toxicity
hERG 0.294
Ames 0.66
ROA 0.005
SkinSen 0.685
Carcinogencity 0.018
EI 0.049
Respiratory 0.016
NR-Aromatase 0.455
Antiviral Prediction
Antiviral Yes
Prediction 0.725882
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