Chemoinformaics analysis of 2-Methyl-2-phytyl-6-chromanol


Molecular Weight 388.636 nRot 12
Heavy Atom Molecular Weight 344.284 nRig 36
Exact Molecular Weight 388.334 nRing 2
Solubility: LogS -6.807 nHRing 1
Solubility: LogP 5.293 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 74.3629
nHD 1 BPOL 45.8771
QED 0.24
Synth 3.703
Natural Product Likeliness 0.989
NR-PPAR-gamma 0.965
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.143
Pgp-sub 0.001
HIA 0.277
CACO-2 -5.359
MDCK 0.0000138
BBB 0.006
PPB 0.987288
VDSS 0.377
FU 0.0173095
CYP1A2-inh 0.305
CYP1A2-sub 0.616
CYP2c19-inh 0.968
CYP2c19-sub 0.055
CYP2c9-inh 0.933
CYP2c9-sub 0.967
CYP2d6-inh 0.089
CYP2d6-sub 0.826
CYP3a4-inh 0.574
CYP3a4-sub 0.161
CL 11.424
T12 0.196
hERG 0.061
Ames 0.673
ROA 0.968
SkinSen 0.932
Carcinogencity 0.233
EI 0.891
Respiratory 0.681
NR-Aromatase 0.419
Antiviral No
Prediction 0.586355