Chemoinformaics analysis of P-HYDROXYBENZOIC-ACID-METHYL-ESTER


Molecular Weight 182.175 nRot 2
Heavy Atom Molecular Weight 172.095 nRig 8
Exact Molecular Weight 182.058 nRing 1
Solubility: LogS -0.907 nHRing 0
Solubility: LogP 0.779 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 24.9059
nHD 3 BPOL 10.9001
QED 0.421
Synth 3.458
Natural Product Likeliness 1.557
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.867
CACO-2 -5.363
MDCK 0.0000178
BBB 0.881
PPB 0.417204
VDSS 0.432
FU 0.39625
CYP1A2-inh 0.014
CYP1A2-sub 0.048
CYP2c19-inh 0.02
CYP2c19-sub 0.05
CYP2c9-inh 0.047
CYP2c9-sub 0.436
CYP2d6-inh 0.007
CYP2d6-sub 0.152
CYP3a4-inh 0.014
CYP3a4-sub 0.035
CL 3.716
T12 0.87
hERG 0.007
Ames 0.081
ROA 0.076
SkinSen 0.969
Carcinogencity 0.598
EI 0.992
Respiratory 0.936
NR-Aromatase 0.198
Antiviral No
Prediction 0.905565