Chemoinformaics analysis of 1-O-Methylpakistanine


Molecular Weight 622.762 nRot 8
Heavy Atom Molecular Weight 580.426 nRig 37
Exact Molecular Weight 622.304 nRing 7
Solubility: LogS -4.98 nHRing 2
Solubility: LogP 5.656 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 88 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 98.4773
nHD 1 BPOL 54.2347
QED 0.232
Synth 3.796
Natural Product Likeliness 1.062
NR-PPAR-gamma 0.009
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.406
HIA 0.003
CACO-2 -5.864
MDCK 0.0000329
BBB 0.315
PPB 0.692775
VDSS 1.37
FU 0.163993
CYP1A2-inh 0.047
CYP1A2-sub 0.973
CYP2c19-inh 0.059
CYP2c19-sub 0.967
CYP2c9-inh 0.027
CYP2c9-sub 0.618
CYP2d6-inh 0.008
CYP2d6-sub 0.964
CYP3a4-inh 0.083
CYP3a4-sub 0.953
CL 9.765
T12 0.253
hERG 0.954
Ames 0.102
ROA 0.352
SkinSen 0.607
Carcinogencity 0.026
EI 0.005
Respiratory 0.446
NR-Aromatase 0.188
Antiviral Yes
Prediction 0.868618