Chemoinformaics analysis of Terebenthifolic acid


Molecular Weight 454.695 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 28
Exact Molecular Weight 454.345 nRing 5
Solubility: LogS -5.249 nHRing 0
Solubility: LogP 6.713 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
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 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
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 0.423
Synth 4.865
Natural Product Likeliness 3.343
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.229
Pgp-sub 0
HIA 0.007
CACO-2 -5.417
MDCK 0.00000958
BBB 0.3
PPB 0.963633
VDSS 0.766
FU 0.0220393
CYP1A2-inh 0.019
CYP1A2-sub 0.806
CYP2c19-inh 0.031
CYP2c19-sub 0.922
CYP2c9-inh 0.211
CYP2c9-sub 0.759
CYP2d6-inh 0.009
CYP2d6-sub 0.121
CYP3a4-inh 0.693
CYP3a4-sub 0.635
CL 4.636
T12 0.112
hERG 0.006
Ames 0.007
ROA 0.757
SkinSen 0.049
Carcinogencity 0.453
EI 0.199
Respiratory 0.982
NR-Aromatase 0.796
Antiviral No
Prediction 0.595824