Chemoinformaics analysis of FORMIC ACID METHYL ESTER


Molecular Weight 60.052 nRot 1
Heavy Atom Molecular Weight 56.02 nRig 1
Exact Molecular Weight 60.0211 nRing 0
Solubility: LogS 0.737 nHRing 0
Solubility: LogP 0.027 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 8 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 7.61117
nHD 0 BPOL 6.61683
QED 0.391
Synth 2.949
Natural Product Likeliness 1.311
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.006
CACO-2 -4.426
MDCK 0.000921629
BBB 0.963
PPB 0.154135
VDSS 0.947
FU 0.811506
CYP1A2-inh 0.338
CYP1A2-sub 0.84
CYP2c19-inh 0.07
CYP2c19-sub 0.814
CYP2c9-inh 0.008
CYP2c9-sub 0.293
CYP2d6-inh 0.015
CYP2d6-sub 0.542
CYP3a4-inh 0.008
CYP3a4-sub 0.247
CL 7.417
T12 0.868
hERG 0.008
Ames 0.018
ROA 0.727
SkinSen 0.254
Carcinogencity 0.077
EI 0.973
Respiratory 0.41
NR-Aromatase 0.004
Antiviral No
Prediction 0.902667