Chemoinformaics analysis of 7-HYDROXY-4-METHYLCHROMEN-2-ONE


Molecular Weight 176.171 nRot 0
Heavy Atom Molecular Weight 168.107 nRig 11
Exact Molecular Weight 176.047 nRing 2
Solubility: LogS -3.96 nHRing 1
Solubility: LogP 4.042 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 24.4403
nHD 1 BPOL 10.6297
QED 0.534
Synth 4.623
Natural Product Likeliness 2.71
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0
HIA 0.003
CACO-2 -4.425
MDCK 0.0000168
BBB 0.196
PPB 0.944916
VDSS 2.075
FU 0.0381171
CYP1A2-inh 0.153
CYP1A2-sub 0.706
CYP2c19-inh 0.265
CYP2c19-sub 0.946
CYP2c9-inh 0.133
CYP2c9-sub 0.388
CYP2d6-inh 0.008
CYP2d6-sub 0.808
CYP3a4-inh 0.065
CYP3a4-sub 0.435
CL 12.233
T12 0.151
hERG 0.023
Ames 0.014
ROA 0.039
SkinSen 0.346
Carcinogencity 0.505
EI 0.73
Respiratory 0.381
NR-Aromatase 0.121
Antiviral No
Prediction 0.781264