Chemoinformaics analysis of 14-Deoxy-11- Dehydroandrographo-Lide


Molecular Weight 332.44 nRot 3
Heavy Atom Molecular Weight 304.216 nRig 18
Exact Molecular Weight 332.199 nRing 3
Solubility: LogS -3.863 nHRing 1
Solubility: LogP 2.671 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 55.2782
nHD 2 BPOL 30.6938
QED 0.737
Synth 4.621
Natural Product Likeliness 2.71
NR-PPAR-gamma 0.242
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.007
HIA 0.048
CACO-2 -5.059
MDCK 0.0000165
BBB 0.778
PPB 0.952561
VDSS 1.413
FU 0.0406737
CYP1A2-inh 0.028
CYP1A2-sub 0.119
CYP2c19-inh 0.015
CYP2c19-sub 0.438
CYP2c9-inh 0.134
CYP2c9-sub 0.395
CYP2d6-inh 0.006
CYP2d6-sub 0.768
CYP3a4-inh 0.087
CYP3a4-sub 0.243
CL 16.539
T12 0.374
hERG 0.016
Ames 0.012
ROA 0.77
SkinSen 0.103
Carcinogencity 0.423
EI 0.013
Respiratory 0.956
NR-Aromatase 0.12
Antiviral Yes
Prediction 0.735538