Chemoinformaics analysis of 2-Trans-6-Trans-Piperamide-C-7-2


Molecular Weight 299.37 nRot 5
Heavy Atom Molecular Weight 278.202 nRig 18
Exact Molecular Weight 299.152 nRing 3
Solubility: LogS -4.378 nHRing 2
Solubility: LogP 3.685 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 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 47.5687
nHD 0 BPOL 27.1173
QED 0.618
Synth 2.459
Natural Product Likeliness 0.375
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.979
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.725
MDCK 0.0000275
BBB 0.303
PPB 0.97258
VDSS 0.777
FU 0.0279833
CYP1A2-inh 0.976
CYP1A2-sub 0.602
CYP2c19-inh 0.841
CYP2c19-sub 0.44
CYP2c9-inh 0.436
CYP2c9-sub 0.739
CYP2d6-inh 0.924
CYP2d6-sub 0.909
CYP3a4-inh 0.935
CYP3a4-sub 0.234
CL 11.33
T12 0.689
hERG 0.404
Ames 0.004
ROA 0.033
SkinSen 0.978
Carcinogencity 0.687
EI 0.408
Respiratory 0.97
NR-Aromatase 0.293
Antiviral Yes
Prediction 0.688925