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

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Chemoinformaics analysis of Chelerythrine


Physiochemical Properties
Molecular Weight 348.378 nRot 2
Heavy Atom Molecular Weight 330.234 nRig 25
Exact Molecular Weight 348.123 nRing 5
Solubility: LogS -7.891 nHRing 2
Solubility: LogP 4.916 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 21
nHA 4 APOL 51.3803
nHD 0 BPOL 26.7117
Medicinal Chemistry Properties
QED 0.409
Synth 2.687
Natural Product Likeliness 0.957
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 1
HIA 0.005
CACO-2 -4.99
Distribution
MDCK 0.0000766
BBB 0.875
PPB 0.721377
VDSS 0.971
Metabolism
FU 0.0315408
CYP1A2-inh 0.933
CYP1A2-sub 0.938
CYP2c19-inh 0.628
CYP2c19-sub 0.884
CYP2c9-inh 0.035
CYP2c9-sub 0.874
CYP2d6-inh 0.933
CYP2d6-sub 0.941
CYP3a4-inh 0.453
CYP3a4-sub 0.247
Excretion
CL 13.059
T12 0.165
Toxicity
hERG 0.067
Ames 0.905
ROA 0.097
SkinSen 0.705
Carcinogencity 0.957
EI 0.716
Respiratory 0.779
NR-Aromatase 0.808
Antiviral Prediction
Antiviral Yes
Prediction 0.638045
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