Chemoinformaics analysis of Curcumanolide A & B


Molecular Weight 234.339 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 234.162 nRing 2
Solubility: LogS -4.551 nHRing 1
Solubility: LogP 3.78 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 0 BPOL 24.6746
QED 0.393
Synth 4.809
Natural Product Likeliness 2.847
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.041
Pgp-sub 0.061
HIA 0.007
CACO-2 -4.572
MDCK 0.0000217
BBB 0.559
PPB 0.791976
VDSS 1.804
FU 0.22509
CYP1A2-inh 0.534
CYP1A2-sub 0.684
CYP2c19-inh 0.707
CYP2c19-sub 0.889
CYP2c9-inh 0.267
CYP2c9-sub 0.291
CYP2d6-inh 0.142
CYP2d6-sub 0.673
CYP3a4-inh 0.436
CYP3a4-sub 0.376
CL 15.052
T12 0.151
hERG 0.034
Ames 0.024
ROA 0.183
SkinSen 0.406
Carcinogencity 0.129
EI 0.087
Respiratory 0.954
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.907863