Chemoinformaics analysis of 6,7-Dihydrofoliamenthoic Acid Methyl Ester


Molecular Weight 302.006 nRot 6
Heavy Atom Molecular Weight 287.894 nRig 1
Exact Molecular Weight 299.936 nRing 0
Solubility: LogS -3.115 nHRing 0
Solubility: LogP 2.973 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 30.3991
nHD 0 BPOL 19.4089
QED 0.428
Synth 2.941
Natural Product Likeliness 0.607
NR-PPAR-gamma 0.038
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.062
Pgp-sub 0
HIA 0.006
CACO-2 -4.444
MDCK 0.0000262
BBB 0.998
PPB 0.661675
VDSS 0.541
FU 0.413127
CYP1A2-inh 0.938
CYP1A2-sub 0.793
CYP2c19-inh 0.879
CYP2c19-sub 0.8
CYP2c9-inh 0.743
CYP2c9-sub 0.855
CYP2d6-inh 0.007
CYP2d6-sub 0.44
CYP3a4-inh 0.212
CYP3a4-sub 0.334
CL 2.976
T12 0.853
hERG 0.024
Ames 0.892
ROA 0.172
SkinSen 0.872
Carcinogencity 0.9
EI 0.764
Respiratory 0.721
NR-Aromatase 0.079
Antiviral No
Prediction 0.936374