Chemoinformaics analysis of trans-4-methoxy-1-methyl-l-proline


Molecular Weight 318.37 nRot 4
Heavy Atom Molecular Weight 292.162 nRig 6
Exact Molecular Weight 318.179 nRing 2
Solubility: LogS 0.179 nHRing 2
Solubility: LogP -1.86 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 14 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 47.7286
nHD 2 BPOL 34.7114
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 0.039
HIA 0.15
CACO-2 -5.664
MDCK 0.000933689
BBB 0.652
PPB 0.0912499
VDSS 0.669
FU 0.968436
CYP1A2-inh 0.011
CYP1A2-sub 0.09
CYP2c19-inh 0.015
CYP2c19-sub 0.41
CYP2c9-inh 0.009
CYP2c9-sub 0.548
CYP2d6-inh 0.013
CYP2d6-sub 0.338
CYP3a4-inh 0.004
CYP3a4-sub 0.098
CL 7.347
T12 0.778
hERG 0.017
Ames 0.015
ROA 0.037
SkinSen 0.312
Carcinogencity 0.347
EI 0.296
Respiratory 0.241
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.662615