Chemoinformaics analysis of 6-TRANS-PIPERAMIDE-C-7-1


Molecular Weight 301.386 nRot 6
Heavy Atom Molecular Weight 278.202 nRig 17
Exact Molecular Weight 301.168 nRing 3
Solubility: LogS -3.936 nHRing 2
Solubility: LogP 3.454 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 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 23 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 48.9022
nHD 0 BPOL 29.1238
QED 0.753
Synth 2.179
Natural Product Likeliness 0.147
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.981
Pgp-sub 0.01
HIA 0.002
CACO-2 -4.775
MDCK 0.00003
BBB 0.951
PPB 0.959191
VDSS 0.923
FU 0.0439083
CYP1A2-inh 0.975
CYP1A2-sub 0.442
CYP2c19-inh 0.914
CYP2c19-sub 0.301
CYP2c9-inh 0.62
CYP2c9-sub 0.719
CYP2d6-inh 0.936
CYP2d6-sub 0.879
CYP3a4-inh 0.947
CYP3a4-sub 0.202
CL 13.871
T12 0.511
hERG 0.326
Ames 0.005
ROA 0.026
SkinSen 0.966
Carcinogencity 0.692
EI 0.104
Respiratory 0.39
NR-Aromatase 0.166
Antiviral Yes
Prediction 0.687005