Chemoinformaics analysis of METHYL 4-FORMYLBENZOATE


Molecular Weight 164.16 nRot 2
Heavy Atom Molecular Weight 156.096 nRig 8
Exact Molecular Weight 164.047 nRing 1
Solubility: LogS -3.148 nHRing 0
Solubility: LogP 1.799 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 22.7703
nHD 0 BPOL 11.4977
QED 0.488
Synth 1.589
Natural Product Likeliness 0.009
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.493
MDCK 0.000021
BBB 0.915
PPB 0.84176
VDSS 0.91
FU 0.0900969
CYP1A2-inh 0.957
CYP1A2-sub 0.253
CYP2c19-inh 0.361
CYP2c19-sub 0.114
CYP2c9-inh 0.065
CYP2c9-sub 0.564
CYP2d6-inh 0.013
CYP2d6-sub 0.283
CYP3a4-inh 0.019
CYP3a4-sub 0.196
CL 7.576
T12 0.828
hERG 0.105
Ames 0.013
ROA 0.009
SkinSen 0.323
Carcinogencity 0.023
EI 0.993
Respiratory 0.9
NR-Aromatase 0.009
Antiviral No
Prediction 0.86773