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

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Chemoinformaics analysis of Calpurmenine


Physiochemical Properties
Molecular Weight 280.368 nRot 0
Heavy Atom Molecular Weight 256.176 nRig 21
Exact Molecular Weight 280.179 nRing 4
Solubility: LogS -0.87 nHRing 4
Solubility: LogP -1.037 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 45.659
nHD 2 BPOL 28.365
Medicinal Chemistry Properties
QED 0.646
Synth 4.928
Natural Product Likeliness 1.615
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.996
HIA 0.86
CACO-2 -5.504
Distribution
MDCK 0.0000177
BBB 0.125
PPB 0.125584
VDSS 0.769
Metabolism
FU 0.843751
CYP1A2-inh 0.021
CYP1A2-sub 0.088
CYP2c19-inh 0.033
CYP2c19-sub 0.683
CYP2c9-inh 0.003
CYP2c9-sub 0.083
CYP2d6-inh 0.034
CYP2d6-sub 0.332
CYP3a4-inh 0.005
CYP3a4-sub 0.17
Excretion
CL 10.039
T12 0.768
Toxicity
hERG 0.05
Ames 0.008
ROA 0.006
SkinSen 0.861
Carcinogencity 0.554
EI 0.094
Respiratory 0.82
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.829797
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