Chemoinformaics analysis of 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid


Molecular Weight 250.294 nRot 1
Heavy Atom Molecular Weight 232.15 nRig 12
Exact Molecular Weight 250.121 nRing 2
Solubility: LogS -2.922 nHRing 1
Solubility: LogP 2.957 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 38.5903
nHD 2 BPOL 20.6617
QED 0.803
Synth 3.176
Natural Product Likeliness 1.561
NR-PPAR-gamma 0.795
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.008
HIA 0.013
CACO-2 -4.959
MDCK 0.0000207
BBB 0.153
PPB 0.966574
VDSS 0.379
FU 0.0239593
CYP1A2-inh 0.082
CYP1A2-sub 0.852
CYP2c19-inh 0.018
CYP2c19-sub 0.836
CYP2c9-inh 0.023
CYP2c9-sub 0.331
CYP2d6-inh 0.006
CYP2d6-sub 0.186
CYP3a4-inh 0.02
CYP3a4-sub 0.133
CL 1.237
T12 0.809
hERG 0.003
Ames 0.013
ROA 0.1
SkinSen 0.425
Carcinogencity 0.198
EI 0.626
Respiratory 0.02
NR-Aromatase 0.584
Antiviral Yes
Prediction 0.612844