Chemoinformaics analysis of 8-TRANS-PIPERAMIDE-C-9-1


Molecular Weight 329.44 nRot 8
Heavy Atom Molecular Weight 302.224 nRig 17
Exact Molecular Weight 329.199 nRing 3
Solubility: LogS -4.821 nHRing 2
Solubility: LogP 4.58 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 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 27 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 54.9094
nHD 0 BPOL 33.1366
QED 0.664
Synth 2.206
Natural Product Likeliness 0.179
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.987
Pgp-sub 0.013
HIA 0.001
CACO-2 -4.824
MDCK 0.0000297
BBB 0.898
PPB 0.970601
VDSS 1.11
FU 0.0300793
CYP1A2-inh 0.952
CYP1A2-sub 0.297
CYP2c19-inh 0.865
CYP2c19-sub 0.221
CYP2c9-inh 0.596
CYP2c9-sub 0.754
CYP2d6-inh 0.942
CYP2d6-sub 0.887
CYP3a4-inh 0.954
CYP3a4-sub 0.176
CL 13.084
T12 0.36
hERG 0.53
Ames 0.005
ROA 0.025
SkinSen 0.971
Carcinogencity 0.562
EI 0.101
Respiratory 0.636
NR-Aromatase 0.277
Antiviral Yes
Prediction 0.726075