Chemoinformaics analysis of Pterosin B benzoate


Molecular Weight 322.404 nRot 4
Heavy Atom Molecular Weight 300.228 nRig 18
Exact Molecular Weight 322.157 nRing 3
Solubility: LogS -6.271 nHRing 0
Solubility: LogP 4.796 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 52.1454
nHD 0 BPOL 25.5426
QED 0.797
Synth 2.826
Natural Product Likeliness 0.971
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.983
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.896
MDCK 0.0000264
BBB 0.03
PPB 0.997217
VDSS 1.15
FU 0.0080394
CYP1A2-inh 0.834
CYP1A2-sub 0.824
CYP2c19-inh 0.934
CYP2c19-sub 0.212
CYP2c9-inh 0.836
CYP2c9-sub 0.866
CYP2d6-inh 0.644
CYP2d6-sub 0.855
CYP3a4-inh 0.805
CYP3a4-sub 0.392
CL 9.825
T12 0.137
hERG 0.038
Ames 0.128
ROA 0.097
SkinSen 0.508
Carcinogencity 0.584
EI 0.536
Respiratory 0.165
NR-Aromatase 0.565
Antiviral No
Prediction 0.607361