Chemoinformaics analysis of 2,2-DIMETHYL-6-CARBOXYCHROMAN-4-ONE


Molecular Weight 220.224 nRot 1
Heavy Atom Molecular Weight 208.128 nRig 13
Exact Molecular Weight 220.074 nRing 2
Solubility: LogS -3.356 nHRing 1
Solubility: LogP 2.474 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 31.2495
nHD 1 BPOL 15.5105
QED 0.787
Synth 2.2
Natural Product Likeliness 0.648
NR-PPAR-gamma 0.146
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.008
CACO-2 -4.795
MDCK 0.0000259
BBB 0.139
PPB 0.712673
VDSS 0.282
FU 0.22163
CYP1A2-inh 0.098
CYP1A2-sub 0.113
CYP2c19-inh 0.062
CYP2c19-sub 0.053
CYP2c9-inh 0.152
CYP2c9-sub 0.162
CYP2d6-inh 0.017
CYP2d6-sub 0.087
CYP3a4-inh 0.023
CYP3a4-sub 0.105
CL 3.489
T12 0.805
hERG 0.016
Ames 0.038
ROA 0.475
SkinSen 0.072
Carcinogencity 0.204
EI 0.242
Respiratory 0.198
NR-Aromatase 0.007
Antiviral No
Prediction 0.656021