Chemoinformaics analysis of 1-FORMYLPIPERAZINE


Molecular Weight 114.148 nRot 1
Heavy Atom Molecular Weight 104.068 nRig 7
Exact Molecular Weight 114.079 nRing 1
Solubility: LogS 0.822 nHRing 1
Solubility: LogP -1.538 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 18.0199
nHD 1 BPOL 13.1801
QED 0.446
Synth 2.931
Natural Product Likeliness -0.237
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.919
HIA 0.033
CACO-2 -4.934
MDCK 0.00000334
BBB 0.44
PPB 0.216806
VDSS 1.874
FU 0.846374
CYP1A2-inh 0.015
CYP1A2-sub 0.103
CYP2c19-inh 0.027
CYP2c19-sub 0.497
CYP2c9-inh 0.004
CYP2c9-sub 0.522
CYP2d6-inh 0.009
CYP2d6-sub 0.675
CYP3a4-inh 0.005
CYP3a4-sub 0.147
CL 4.686
T12 0.751
hERG 0.015
Ames 0.032
ROA 0.037
SkinSen 0.698
Carcinogencity 0.054
EI 0.941
Respiratory 0.291
NR-Aromatase 0.003
Antiviral No
Prediction 0.967242