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Chemoinformaics analysis of andrographidine d


Physiochemical Properties
Molecular Weight 520.487 nRot 8
Heavy Atom Molecular Weight 492.263 nRig 24
Exact Molecular Weight 520.158 nRing 4
Solubility: LogS -3.5 nHRing 2
Solubility: LogP 0.816 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 70.0442
nHD 4 BPOL 41.1098
Medicinal Chemistry Properties
QED 0.328
Synth 3.972
Natural Product Likeliness 1.596
NR-PPAR-gamma 0.41
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.043
Pgp-sub 0.893
HIA 0.37
CACO-2 -5.707
Distribution
MDCK 0.0000424
BBB 0.694
PPB 0.613998
VDSS 0.923
Metabolism
FU 0.297574
CYP1A2-inh 0.02
CYP1A2-sub 0.938
CYP2c19-inh 0.014
CYP2c19-sub 0.872
CYP2c9-inh 0.006
CYP2c9-sub 0.566
CYP2d6-inh 0.004
CYP2d6-sub 0.523
CYP3a4-inh 0.078
CYP3a4-sub 0.14
Excretion
CL 5.179
T12 0.428
Toxicity
hERG 0.055
Ames 0.64
ROA 0.091
SkinSen 0.016
Carcinogencity 0.105
EI 0.007
Respiratory 0.023
NR-Aromatase 0.817
Antiviral Prediction
Antiviral Yes
Prediction 0.932349
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