Chemoinformaics analysis of (E)-MASTICADIENONIC ACID


Molecular Weight 454.695 nRot 5
Heavy Atom Molecular Weight 408.327 nRig 23
Exact Molecular Weight 454.345 nRing 4
Solubility: LogS -4.993 nHRing 0
Solubility: LogP 6.582 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 83.1785
nHD 1 BPOL 47.8835
QED 0.343
Synth 4.625
Natural Product Likeliness 3.554
NR-PPAR-gamma 0.803
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.147
Pgp-sub 0
HIA 0.01
CACO-2 -5.064
MDCK 0.0000118
BBB 0.813
PPB 0.982721
VDSS 0.781
FU 0.0230563
CYP1A2-inh 0.019
CYP1A2-sub 0.787
CYP2c19-inh 0.071
CYP2c19-sub 0.937
CYP2c9-inh 0.242
CYP2c9-sub 0.925
CYP2d6-inh 0.069
CYP2d6-sub 0.659
CYP3a4-inh 0.156
CYP3a4-sub 0.261
CL 6.72
T12 0.062
hERG 0.013
Ames 0.008
ROA 0.083
SkinSen 0.023
Carcinogencity 0.092
EI 0.023
Respiratory 0.973
NR-Aromatase 0.678
Antiviral Yes
Prediction 0.652588