Chemoinformaics analysis of Deacetylasperulosidic acid


Molecular Weight 390.341 nRot 5
Heavy Atom Molecular Weight 368.165 nRig 17
Exact Molecular Weight 390.116 nRing 3
Solubility: LogS -0.111 nHRing 2
Solubility: LogP -2.207 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 10 APOL 50.2114
nHD 7 BPOL 28.1466
QED 0.233
Synth 4.828
Natural Product Likeliness 2.85
NR-PPAR-gamma 0.005
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.368
HIA 0.971
CACO-2 -6.22
MDCK 0.000306283
BBB 0.733
PPB 0.186959
VDSS 0.254
FU 0.64194
CYP1A2-inh 0.004
CYP1A2-sub 0.011
CYP2c19-inh 0.008
CYP2c19-sub 0.049
CYP2c9-inh 0.001
CYP2c9-sub 0.045
CYP2d6-inh 0.004
CYP2d6-sub 0.101
CYP3a4-inh 0.009
CYP3a4-sub 0.014
CL 1.544
T12 0.736
hERG 0.015
Ames 0.05
ROA 0.82
SkinSen 0.023
Carcinogencity 0.926
EI 0.008
Respiratory 0.145
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.651336