Chemoinformaics analysis of Methylophiopogonanone B


Molecular Weight 328.364 nRot 3
Heavy Atom Molecular Weight 308.204 nRig 18
Exact Molecular Weight 328.131 nRing 3
Solubility: LogS -4.177 nHRing 1
Solubility: LogP 3.915 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 49.0759
nHD 2 BPOL 24.4041
QED 0.905
Synth 2.982
Natural Product Likeliness 1.604
NR-PPAR-gamma 0.9
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.805
MDCK 0.0000171
BBB 0.016
PPB 1.00201
VDSS 0.249
FU 0.0108113
CYP1A2-inh 0.838
CYP1A2-sub 0.945
CYP2c19-inh 0.823
CYP2c19-sub 0.631
CYP2c9-inh 0.876
CYP2c9-sub 0.86
CYP2d6-inh 0.734
CYP2d6-sub 0.889
CYP3a4-inh 0.6
CYP3a4-sub 0.601
CL 9.514
T12 0.182
hERG 0.033
Ames 0.046
ROA 0.522
SkinSen 0.925
Carcinogencity 0.689
EI 0.813
Respiratory 0.098
NR-Aromatase 0.64
Antiviral Yes
Prediction 0.774504