Chemoinformaics analysis of Bisdemethoxycurcumin


Molecular Weight 308.333 nRot 6
Heavy Atom Molecular Weight 292.205 nRig 16
Exact Molecular Weight 308.105 nRing 2
Solubility: LogS -3.427 nHRing 0
Solubility: LogP 2.847 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 45.6067
nHD 2 BPOL 17.7873
QED 0.634
Synth 2.301
Natural Product Likeliness 0.723
NR-PPAR-gamma 0.863
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.174
Pgp-sub 0.076
HIA 0.017
CACO-2 -4.715
MDCK 0.0000157
BBB 0.107
PPB 0.992865
VDSS 0.311
FU 0.00584478
CYP1A2-inh 0.819
CYP1A2-sub 0.049
CYP2c19-inh 0.57
CYP2c19-sub 0.059
CYP2c9-inh 0.774
CYP2c9-sub 0.965
CYP2d6-inh 0.017
CYP2d6-sub 0.879
CYP3a4-inh 0.583
CYP3a4-sub 0.299
CL 15.98
T12 0.941
hERG 0.23
Ames 0.613
ROA 0.834
SkinSen 0.967
Carcinogencity 0.457
EI 0.92
Respiratory 0.843
NR-Aromatase 0.43
Antiviral No
Prediction 0.726911