Chemoinformaics analysis of PINOSYLVIN METHYL ETHER


Molecular Weight 226.275 nRot 3
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 226.099 nRing 2
Solubility: LogS -3.537 nHRing 0
Solubility: LogP 3.829 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 35.9891
nHD 1 BPOL 15.7809
QED 0.811
Synth 1.843
Natural Product Likeliness 0.533
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.759
Pgp-sub 0.025
HIA 0.009
CACO-2 -4.941
MDCK 0.0000165
BBB 0.364
PPB 0.98515
VDSS 1.778
FU 0.012224
CYP1A2-inh 0.989
CYP1A2-sub 0.889
CYP2c19-inh 0.849
CYP2c19-sub 0.319
CYP2c9-inh 0.5
CYP2c9-sub 0.94
CYP2d6-inh 0.62
CYP2d6-sub 0.928
CYP3a4-inh 0.75
CYP3a4-sub 0.227
CL 11.519
T12 0.851
hERG 0.191
Ames 0.53
ROA 0.025
SkinSen 0.959
Carcinogencity 0.107
EI 0.976
Respiratory 0.706
NR-Aromatase 0.034
Antiviral No
Prediction 0.705785