Chemoinformaics analysis of 4-Methoxybenzophenone


Molecular Weight 212.248 nRot 3
Heavy Atom Molecular Weight 200.152 nRig 13
Exact Molecular Weight 212.084 nRing 2
Solubility: LogS -3.787 nHRing 0
Solubility: LogP 3.147 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 2 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 2 No. of Arom Bond 12
nHA 2 APOL 32.9855
nHD 0 BPOL 14.6425
QED 0.731
Synth 1.254
Natural Product Likeliness -0.414
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.215
Pgp-sub 0
HIA 0.004
CACO-2 -4.459
MDCK 0.0000217
BBB 0.245
PPB 0.98858
VDSS 0.769
FU 0.013561
CYP1A2-inh 0.977
CYP1A2-sub 0.894
CYP2c19-inh 0.92
CYP2c19-sub 0.124
CYP2c9-inh 0.809
CYP2c9-sub 0.871
CYP2d6-inh 0.092
CYP2d6-sub 0.367
CYP3a4-inh 0.284
CYP3a4-sub 0.459
CL 2.679
T12 0.601
hERG 0.236
Ames 0.168
ROA 0.039
SkinSen 0.257
Carcinogencity 0.789
EI 0.971
Respiratory 0.115
NR-Aromatase 0.06
Antiviral No
Prediction 0.712983