Chemoinformaics analysis of 2-TRANS-8-TRANS-PIPERAMIDE-C-9-2


Molecular Weight 327.424 nRot 7
Heavy Atom Molecular Weight 302.224 nRig 18
Exact Molecular Weight 327.183 nRing 3
Solubility: LogS -5.157 nHRing 2
Solubility: LogP 4.652 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 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 53.5758
nHD 0 BPOL 31.1302
QED 0.557
Synth 2.439
Natural Product Likeliness 0.394
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.982
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.773
MDCK 0.0000284
BBB 0.228
PPB 0.978521
VDSS 1.001
FU 0.0188073
CYP1A2-inh 0.968
CYP1A2-sub 0.464
CYP2c19-inh 0.912
CYP2c19-sub 0.376
CYP2c9-inh 0.556
CYP2c9-sub 0.792
CYP2d6-inh 0.937
CYP2d6-sub 0.911
CYP3a4-inh 0.953
CYP3a4-sub 0.194
CL 10.325
T12 0.581
hERG 0.548
Ames 0.004
ROA 0.024
SkinSen 0.98
Carcinogencity 0.677
EI 0.354
Respiratory 0.969
NR-Aromatase 0.469
Antiviral Yes
Prediction 0.731599