Chemoinformaics analysis of Neoandrographolide


Molecular Weight 480.598 nRot 7
Heavy Atom Molecular Weight 440.278 nRig 23
Exact Molecular Weight 480.272 nRing 4
Solubility: LogS -3.25 nHRing 2
Solubility: LogP 2.271 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 76.5077
nHD 4 BPOL 46.2043
QED 0.376
Synth 4.963
Natural Product Likeliness 2.476
NR-PPAR-gamma 0.091
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.019
HIA 0.804
CACO-2 -5.512
MDCK 0.00000797
BBB 0.127
PPB 0.912472
VDSS 1.204
FU 0.0695442
CYP1A2-inh 0.006
CYP1A2-sub 0.158
CYP2c19-inh 0.006
CYP2c19-sub 0.157
CYP2c9-inh 0.011
CYP2c9-sub 0.275
CYP2d6-inh 0.003
CYP2d6-sub 0.281
CYP3a4-inh 0.028
CYP3a4-sub 0.084
CL 1.859
T12 0.172
hERG 0.007
Ames 0.087
ROA 0.567
SkinSen 0.028
Carcinogencity 0.067
EI 0.006
Respiratory 0.874
NR-Aromatase 0.688
Antiviral Yes
Prediction 0.909816