Chemoinformaics analysis of Methyl pheophorbide a


Molecular Weight 606.723 nRot 6
Heavy Atom Molecular Weight 568.419 nRig 36
Exact Molecular Weight 606.284 nRing 6
Solubility: LogS -5.533 nHRing 5
Solubility: LogP 6.035 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 83 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 9 APOL 93.8681
nHD 2 BPOL 47.3199
QED 0.304
Synth 7.062
Natural Product Likeliness 0.643
NR-PPAR-gamma 0.548
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.902
HIA 0.387
CACO-2 -5.785
MDCK 0.00000643
BBB 0.003
PPB 0.984916
VDSS 0.284
FU 0.0258987
CYP1A2-inh 0.971
CYP1A2-sub 0.873
CYP2c19-inh 0.59
CYP2c19-sub 0.845
CYP2c9-inh 0.948
CYP2c9-sub 0.082
CYP2d6-inh 0.513
CYP2d6-sub 0.14
CYP3a4-inh 0.97
CYP3a4-sub 0.932
CL 2.671
T12 0.139
hERG 0.446
Ames 0.072
ROA 0.974
SkinSen 0.751
Carcinogencity 0.59
EI 0.007
Respiratory 0.983
NR-Aromatase 0.985
Antiviral Yes
Prediction 0.85578