Chemoinformaics analysis of 7-O-methylaloeresin A


Molecular Weight 554.548 nRot 8
Heavy Atom Molecular Weight 524.308 nRig 27
Exact Molecular Weight 554.179 nRing 4
Solubility: LogS -3.936 nHRing 2
Solubility: LogP 1.973 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 77.2558
nHD 4 BPOL 39.6442
QED 0.236
Synth 4.285
Natural Product Likeliness 1.877
NR-PPAR-gamma 0.805
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0.997
HIA 0.657
CACO-2 -5.913
MDCK 0.0000132
BBB 0.098
PPB 0.887233
VDSS 0.623
FU 0.0869144
CYP1A2-inh 0.058
CYP1A2-sub 0.143
CYP2c19-inh 0.119
CYP2c19-sub 0.179
CYP2c9-inh 0.757
CYP2c9-sub 0.675
CYP2d6-inh 0.021
CYP2d6-sub 0.284
CYP3a4-inh 0.175
CYP3a4-sub 0.251
CL 9.547
T12 0.838
hERG 0.108
Ames 0.435
ROA 0.118
SkinSen 0.281
Carcinogencity 0.165
EI 0.009
Respiratory 0.043
NR-Aromatase 0.867
Antiviral Yes
Prediction 0.909707