Chemoinformaics analysis of deacetylasperulosidic-acid


Molecular Weight 264.321 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 27
Exact Molecular Weight 264.136 nRing 1
Solubility: LogS -4.823 nHRing 0
Solubility: LogP 3.038 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 41.5939
nHD 2 BPOL 21.8001
QED 0.616
Synth 4.061
Natural Product Likeliness 2.29
NR-PPAR-gamma 0.71
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.339
Pgp-sub 0.532
HIA 0.08
CACO-2 -5.354
MDCK 0.0000192
BBB 0.011
PPB 0.833455
VDSS 0.867
FU 0.116353
CYP1A2-inh 0.092
CYP1A2-sub 0.968
CYP2c19-inh 0.14
CYP2c19-sub 0.582
CYP2c9-inh 0.581
CYP2c9-sub 0.816
CYP2d6-inh 0.006
CYP2d6-sub 0.659
CYP3a4-inh 0.163
CYP3a4-sub 0.51
CL 4.257
T12 0.345
hERG 0.002
Ames 0.618
ROA 0.786
SkinSen 0.147
Carcinogencity 0.373
EI 0.048
Respiratory 0.935
NR-Aromatase 0.844
Antiviral Yes
Prediction 0.845488