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

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Chemoinformaics analysis of Neritaloside


Physiochemical Properties
Molecular Weight 589.751 nRot 2
Heavy Atom Molecular Weight 546.407 nRig 41
Exact Molecular Weight 589.271 nRing 8
Solubility: LogS -3.448 nHRing 4
Solubility: LogP 2.262 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 3
No. of Carbon atom 31 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 10 APOL 90.8581
nHD 3 BPOL 54.8479
Medicinal Chemistry Properties
QED 0.3
Synth 6.538
Natural Product Likeliness 2.677
NR-PPAR-gamma 0.476
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.014
Pgp-sub 0.006
HIA 0.817
CACO-2 -5.341
Distribution
MDCK 0.0000213
BBB 0.998
PPB 0.651855
VDSS 1.45
Metabolism
FU 0.18142
CYP1A2-inh 0.005
CYP1A2-sub 0.961
CYP2c19-inh 0.027
CYP2c19-sub 0.546
CYP2c9-inh 0.037
CYP2c9-sub 0.108
CYP2d6-inh 0.033
CYP2d6-sub 0.295
CYP3a4-inh 0.828
CYP3a4-sub 0.923
Excretion
CL 15.61
T12 0.033
Toxicity
hERG 0.461
Ames 0.311
ROA 0.942
SkinSen 0.281
Carcinogencity 0.685
EI 0.004
Respiratory 0.902
NR-Aromatase 0.944
Antiviral Prediction
Antiviral Yes
Prediction 0.820899
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