Chemoinformaics analysis of 5-epihexahydrocurcumin


Molecular Weight 374.433 nRot 10
Heavy Atom Molecular Weight 348.225 nRig 13
Exact Molecular Weight 374.173 nRing 2
Solubility: LogS -3.236 nHRing 0
Solubility: LogP 1.829 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 57.2186
nHD 3 BPOL 30.4234
QED 0.592
Synth 2.718
Natural Product Likeliness 1.083
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0.994
HIA 0.045
CACO-2 -4.865
MDCK 0.000015
BBB 0.085
PPB 0.937182
VDSS 0.7
FU 0.0304972
CYP1A2-inh 0.618
CYP1A2-sub 0.95
CYP2c19-inh 0.67
CYP2c19-sub 0.625
CYP2c9-inh 0.637
CYP2c9-sub 0.89
CYP2d6-inh 0.754
CYP2d6-sub 0.922
CYP3a4-inh 0.594
CYP3a4-sub 0.496
CL 15.536
T12 0.934
hERG 0.086
Ames 0.224
ROA 0.018
SkinSen 0.429
Carcinogencity 0.043
EI 0.155
Respiratory 0.058
NR-Aromatase 0.19
Antiviral No
Prediction 0.757189