Chemoinformaics analysis of Chlorophyllide a


Molecular Weight 614.985 nRot 6
Heavy Atom Molecular Weight 580.713 nRig 35
Exact Molecular Weight 614.238 nRing 6
Solubility: LogS -3.78 nHRing 5
Solubility: LogP 4 No. of Aliphatic Rings 5
Acid Count 3 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 79 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 46 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 5
No. of Oxygen atom 5 No. of Arom Bond 5
nHA 8 APOL 100.131
nHD 0 BPOL 42.8738
QED 0.235
Synth 7.27
Natural Product Likeliness 0.311
NR-PPAR-gamma 0.088
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.493
Pgp-sub 0.06
HIA 0.199
CACO-2 -5.864
MDCK 0.00000513
BBB 0.011
PPB 0.995006
VDSS 0.451
FU 0.022007
CYP1A2-inh 0.977
CYP1A2-sub 0.934
CYP2c19-inh 0.323
CYP2c19-sub 0.316
CYP2c9-inh 0.913
CYP2c9-sub 0.227
CYP2d6-inh 0.039
CYP2d6-sub 0.128
CYP3a4-inh 0.817
CYP3a4-sub 0.908
CL 1.917
T12 0.664
hERG 0.48
Ames 0.751
ROA 0.987
SkinSen 0.941
Carcinogencity 0.882
EI 0.012
Respiratory 0.988
NR-Aromatase 0.914
Antiviral Yes
Prediction 0.642213