Chemoinformaics analysis of (2,5-Dihydroxy-4-methoxyphenyl)-phenylmethanone


Molecular Weight 244.246 nRot 3
Heavy Atom Molecular Weight 232.15 nRig 13
Exact Molecular Weight 244.074 nRing 2
Solubility: LogS -3.258 nHRing 0
Solubility: LogP 2.807 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 34.5895
nHD 2 BPOL 14.6425
QED 0.642
Synth 1.819
Natural Product Likeliness 0.369
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.756
MDCK 0.0000142
BBB 0.338
PPB 0.99248
VDSS 0.476
FU 0.01261
CYP1A2-inh 0.96
CYP1A2-sub 0.764
CYP2c19-inh 0.449
CYP2c19-sub 0.063
CYP2c9-inh 0.709
CYP2c9-sub 0.771
CYP2d6-inh 0.593
CYP2d6-sub 0.288
CYP3a4-inh 0.397
CYP3a4-sub 0.25
CL 8.273
T12 0.866
hERG 0.038
Ames 0.596
ROA 0.101
SkinSen 0.353
Carcinogencity 0.602
EI 0.941
Respiratory 0.278
NR-Aromatase 0.568
Antiviral No
Prediction 0.781469