Chemoinformaics analysis of Platelet activating factor


Molecular Weight 523.692 nRot 25
Heavy Atom Molecular Weight 469.26 nRig 2
Exact Molecular Weight 523.364 nRing 0
Solubility: LogS -0.015 nHRing 0
Solubility: LogP 2.575 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 89.7708
nHD 0 BPOL 73.8412
QED 0.066
Synth 3.803
Natural Product Likeliness 0.644
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.03
Pgp-sub 0.85
HIA 0.64
CACO-2 -5.36
MDCK 0.0000275
BBB 0.002
PPB 0.908669
VDSS 0.39
FU 0.0719549
CYP1A2-inh 0.014
CYP1A2-sub 0.829
CYP2c19-inh 0.107
CYP2c19-sub 0.361
CYP2c9-inh 0.035
CYP2c9-sub 0.674
CYP2d6-inh 0.01
CYP2d6-sub 0.681
CYP3a4-inh 0.737
CYP3a4-sub 0.03
CL 2.664
T12 0.855
hERG 0.363
Ames 0.342
ROA 0.595
SkinSen 0.924
Carcinogencity 0.267
EI 0.077
Respiratory 0.793
NR-Aromatase 0.535
Antiviral Yes
Prediction 0.770933