Chemoinformaics analysis of THEOBROMINE-MAGNESIUM-OLEATE


Molecular Weight 484.924 nRot 15
Heavy Atom Molecular Weight 444.604 nRig 2
Exact Molecular Weight 484.29 nRing 2
Solubility: LogS -5.432 nHRing 2
Solubility: LogP 5.733 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 8 APOL 86.6297
nHD 0 BPOL 49.3003
QED 0.32
Synth 2.547
Natural Product Likeliness 0.618
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.005
CACO-2 -4.737
MDCK 0.0000173
BBB 0.123
PPB 0.984308
VDSS 0.821
FU 0.0127639
CYP1A2-inh 0.446
CYP1A2-sub 0.181
CYP2c19-inh 0.455
CYP2c19-sub 0.078
CYP2c9-inh 0.405
CYP2c9-sub 0.987
CYP2d6-inh 0.004
CYP2d6-sub 0.038
CYP3a4-inh 0.11
CYP3a4-sub 0.018
CL 1.857
T12 0.303
hERG 0.135
Ames 0.005
ROA 0.02
SkinSen 0.964
Carcinogencity 0.133
EI 0.959
Respiratory 0.813
NR-Aromatase 0.049
Antiviral Yes
Prediction 0.734597