Chemoinformaics analysis of TRANS-N-METHYL-4-METHOXYPROLINE


Molecular Weight 159.185 nRot 2
Heavy Atom Molecular Weight 146.081 nRig 6
Exact Molecular Weight 159.09 nRing 1
Solubility: LogS 0.166 nHRing 1
Solubility: LogP -1.879 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 1
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 23.8643
nHD 1 BPOL 17.3557
QED 0.605
Synth 3.205
Natural Product Likeliness 0.554
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.029
HIA 0.216
CACO-2 -5.584
MDCK 0.00184535
BBB 0.621
PPB 0.0870008
VDSS 0.584
FU 0.971097
CYP1A2-inh 0.01
CYP1A2-sub 0.089
CYP2c19-inh 0.015
CYP2c19-sub 0.583
CYP2c9-inh 0.007
CYP2c9-sub 0.473
CYP2d6-inh 0.01
CYP2d6-sub 0.356
CYP3a4-inh 0.004
CYP3a4-sub 0.08
CL 8.336
T12 0.777
hERG 0.018
Ames 0.01
ROA 0.023
SkinSen 0.207
Carcinogencity 0.126
EI 0.259
Respiratory 0.154
NR-Aromatase 0.002
Antiviral No
Prediction 0.945017