Chemoinformaics analysis of N-(p-Aminophenethyl)spiperone


Molecular Weight 514.645 nRot 9
Heavy Atom Molecular Weight 479.365 nRig 31
Exact Molecular Weight 514.274 nRing 5
Solubility: LogS -4.851 nHRing 2
Solubility: LogP 4.071 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 3
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 2 No. of Arom Bond 18
nHA 5 APOL 81.6688
nHD 1 BPOL 42.5212
QED 0.33
Synth 3.003
Natural Product Likeliness -0.696
NR-PPAR-gamma 0.058
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.428
HIA 0.039
CACO-2 -5.351
MDCK 0.0000152
BBB 0.973
PPB 0.898684
VDSS 2.207
FU 0.0700203
CYP1A2-inh 0.084
CYP1A2-sub 0.382
CYP2c19-inh 0.479
CYP2c19-sub 0.826
CYP2c9-inh 0.214
CYP2c9-sub 0.025
CYP2d6-inh 0.983
CYP2d6-sub 0.888
CYP3a4-inh 0.401
CYP3a4-sub 0.62
CL 6.471
T12 0.027
hERG 0.99
Ames 0.245
ROA 0.905
SkinSen 0.702
Carcinogencity 0.708
EI 0.009
Respiratory 0.973
NR-Aromatase 0.037
Antiviral Yes
Prediction 0.864158