Chemoinformaics analysis of 7-HYDROXY-2,3-DIMETHYLCHROMONE


Molecular Weight 190.198 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 12
Exact Molecular Weight 190.063 nRing 2
Solubility: LogS -2.553 nHRing 1
Solubility: LogP 2.447 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 27.4439
nHD 1 BPOL 12.6361
QED 0.692
Synth 2.151
Natural Product Likeliness 0.733
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.991
HIA 0.005
CACO-2 -4.617
MDCK 0.0000195
BBB 0.046
PPB 0.895201
VDSS 0.589
FU 0.151505
CYP1A2-inh 0.975
CYP1A2-sub 0.941
CYP2c19-inh 0.669
CYP2c19-sub 0.463
CYP2c9-inh 0.242
CYP2c9-sub 0.923
CYP2d6-inh 0.457
CYP2d6-sub 0.874
CYP3a4-inh 0.208
CYP3a4-sub 0.348
CL 5.502
T12 0.757
hERG 0.018
Ames 0.316
ROA 0.114
SkinSen 0.719
Carcinogencity 0.513
EI 0.991
Respiratory 0.153
NR-Aromatase 0.859
Antiviral No
Prediction 0.694806