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

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Chemoinformaics analysis of Nelumboside


Physiochemical Properties
Molecular Weight 640.503 nRot 7
Heavy Atom Molecular Weight 612.279 nRig 25
Exact Molecular Weight 640.128 nRing 5
Solubility: LogS -4.073 nHRing 3
Solubility: LogP 1.128 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 18 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 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 18 No. of Arom Bond 17
nHA 17 APOL 78.1962
nHD 11 BPOL 38.5058
Medicinal Chemistry Properties
QED 0.292
Synth 3.94
Natural Product Likeliness 1.675
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.913
HIA 0.843
CACO-2 -6.431
Distribution
MDCK 0.0000428
BBB 0.043
PPB 0.813831
VDSS 0.571
Metabolism
FU 0.132623
CYP1A2-inh 0.047
CYP1A2-sub 0.068
CYP2c19-inh 0.028
CYP2c19-sub 0.051
CYP2c9-inh 0.01
CYP2c9-sub 0.431
CYP2d6-inh 0.015
CYP2d6-sub 0.187
CYP3a4-inh 0.026
CYP3a4-sub 0.005
Excretion
CL 1.139
T12 0.81
Toxicity
hERG 0.014
Ames 0.071
ROA 0.034
SkinSen 0.031
Carcinogencity 0.331
EI 0.009
Respiratory 0.074
NR-Aromatase 0.805
Antiviral Prediction
Antiviral Yes
Prediction 0.750665
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