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

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Chemoinformaics analysis of Calpurnine


Physiochemical Properties
Molecular Weight 357.454 nRot 2
Heavy Atom Molecular Weight 330.238 nRig 27
Exact Molecular Weight 357.205 nRing 5
Solubility: LogS -2.26 nHRing 5
Solubility: LogP 1.975 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 4 APOL 57.1094
nHD 1 BPOL 34.5486
Medicinal Chemistry Properties
QED 0.823
Synth 4.829
Natural Product Likeliness 0.714
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.951
HIA 0.007
CACO-2 -5.345
Distribution
MDCK 0.0000651
BBB 0.372
PPB 0.212305
VDSS 1.453
Metabolism
FU 0.752838
CYP1A2-inh 0.031
CYP1A2-sub 0.067
CYP2c19-inh 0.063
CYP2c19-sub 0.068
CYP2c9-inh 0.029
CYP2c9-sub 0.307
CYP2d6-inh 0.395
CYP2d6-sub 0.408
CYP3a4-inh 0.38
CYP3a4-sub 0.213
Excretion
CL 13.369
T12 0.564
Toxicity
hERG 0.299
Ames 0.025
ROA 0.01
SkinSen 0.965
Carcinogencity 0.695
EI 0.137
Respiratory 0.889
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.588826
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