Chemoinformaics analysis of 2-Trans-Piperamide-C-5-1


Molecular Weight 273.332 nRot 4
Heavy Atom Molecular Weight 254.18 nRig 17
Exact Molecular Weight 273.137 nRing 3
Solubility: LogS -3.767 nHRing 2
Solubility: LogP 2.893 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 42.8951
nHD 0 BPOL 25.1109
QED 0.791
Synth 2.239
Natural Product Likeliness 0.253
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.967
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.677
MDCK 0.0000288
BBB 0.474
PPB 0.952306
VDSS 0.615
FU 0.0517209
CYP1A2-inh 0.977
CYP1A2-sub 0.57
CYP2c19-inh 0.911
CYP2c19-sub 0.568
CYP2c9-inh 0.458
CYP2c9-sub 0.693
CYP2d6-inh 0.954
CYP2d6-sub 0.888
CYP3a4-inh 0.947
CYP3a4-sub 0.307
CL 10.563
T12 0.685
hERG 0.367
Ames 0.004
ROA 0.039
SkinSen 0.955
Carcinogencity 0.825
EI 0.447
Respiratory 0.965
NR-Aromatase 0.142
Antiviral Yes
Prediction 0.701276