Chemoinformaics analysis of 16-Acetoxy-7alpha-methoxyroyleanone


Molecular Weight 404.503 nRot 4
Heavy Atom Molecular Weight 372.247 nRig 17
Exact Molecular Weight 404.22 nRing 3
Solubility: LogS -4.219 nHRing 0
Solubility: LogP 4.325 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 64.5594
nHD 1 BPOL 38.1786
QED 0.387
Synth 4.458
Natural Product Likeliness 1.95
NR-PPAR-gamma 0.718
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.941
Pgp-sub 0.004
HIA 0.071
CACO-2 -4.956
MDCK 0.0000248
BBB 0.067
PPB 0.990267
VDSS 2.25
FU 0.0410978
CYP1A2-inh 0.286
CYP1A2-sub 0.755
CYP2c19-inh 0.082
CYP2c19-sub 0.676
CYP2c9-inh 0.263
CYP2c9-sub 0.845
CYP2d6-inh 0.312
CYP2d6-sub 0.244
CYP3a4-inh 0.34
CYP3a4-sub 0.511
CL 4.972
T12 0.41
hERG 0.025
Ames 0.042
ROA 0.186
SkinSen 0.757
Carcinogencity 0.165
EI 0.382
Respiratory 0.885
NR-Aromatase 0.8
Antiviral Yes
Prediction 0.695009