Chemoinformaics analysis of 3-O-acetylaleuritolate acid


Molecular Weight 498.748 nRot 2
Heavy Atom Molecular Weight 448.348 nRig 28
Exact Molecular Weight 498.371 nRing 5
Solubility: LogS -5.049 nHRing 0
Solubility: LogP 6.495 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 89.9876
nHD 1 BPOL 53.6324
QED 0.311
Synth 4.855
Natural Product Likeliness 2.906
NR-PPAR-gamma 0.965
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.018
CACO-2 -5.1
MDCK 0.0000141
BBB 0.186
PPB 0.982309
VDSS 0.759
FU 0.0238589
CYP1A2-inh 0.003
CYP1A2-sub 0.313
CYP2c19-inh 0.021
CYP2c19-sub 0.933
CYP2c9-inh 0.096
CYP2c9-sub 0.86
CYP2d6-inh 0.006
CYP2d6-sub 0.189
CYP3a4-inh 0.108
CYP3a4-sub 0.192
CL 1.878
T12 0.019
hERG 0
Ames 0.02
ROA 0.038
SkinSen 0.012
Carcinogencity 0.031
EI 0.788
Respiratory 0.953
NR-Aromatase 0.878
Antiviral Yes
Prediction 0.708326