Chemoinformaics analysis of 7-HYDROXY-8-METHOXYCHROMEN-2-ONE


Molecular Weight 192.17 nRot 1
Heavy Atom Molecular Weight 184.106 nRig 12
Exact Molecular Weight 192.042 nRing 2
Solubility: LogS -2.267 nHRing 1
Solubility: LogP 1.198 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 11
nHA 4 APOL 25.2423
nHD 1 BPOL 12.3657
QED 0.695
Synth 2.266
Natural Product Likeliness 1.644
NR-PPAR-gamma 0.214
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.023
HIA 0.007
CACO-2 -4.738
MDCK 0.0000202
BBB 0.109
PPB 0.872133
VDSS 0.7
FU 0.186737
CYP1A2-inh 0.971
CYP1A2-sub 0.938
CYP2c19-inh 0.166
CYP2c19-sub 0.08
CYP2c9-inh 0.068
CYP2c9-sub 0.861
CYP2d6-inh 0.706
CYP2d6-sub 0.674
CYP3a4-inh 0.434
CYP3a4-sub 0.257
CL 14.13
T12 0.858
hERG 0.026
Ames 0.514
ROA 0.303
SkinSen 0.381
Carcinogencity 0.888
EI 0.785
Respiratory 0.254
NR-Aromatase 0.331
Antiviral No
Prediction 0.762794