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

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Chemoinformaics analysis of Andrographidine E


Physiochemical Properties
Molecular Weight 490.461 nRot 7
Heavy Atom Molecular Weight 464.253 nRig 24
Exact Molecular Weight 490.148 nRing 4
Solubility: LogS -3.577 nHRing 2
Solubility: LogP 0.879 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 66.2386
nHD 4 BPOL 37.3674
Medicinal Chemistry Properties
QED 0.369
Synth 3.854
Natural Product Likeliness 1.615
NR-PPAR-gamma 0.442
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.817
HIA 0.512
CACO-2 -5.67
Distribution
MDCK 0.0000413
BBB 0.686
PPB 0.649369
VDSS 0.972
Metabolism
FU 0.244699
CYP1A2-inh 0.029
CYP1A2-sub 0.842
CYP2c19-inh 0.014
CYP2c19-sub 0.774
CYP2c9-inh 0.006
CYP2c9-sub 0.558
CYP2d6-inh 0.011
CYP2d6-sub 0.48
CYP3a4-inh 0.062
CYP3a4-sub 0.117
Excretion
CL 5.533
T12 0.397
Toxicity
hERG 0.029
Ames 0.665
ROA 0.051
SkinSen 0.02
Carcinogencity 0.461
EI 0.007
Respiratory 0.024
NR-Aromatase 0.839
Antiviral Prediction
Antiviral Yes
Prediction 0.947537
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