Chemoinformaics analysis of 3-(Pyrazol-1-yl)-L-alanine


Molecular Weight 155.157 nRot 3
Heavy Atom Molecular Weight 146.085 nRig 6
Exact Molecular Weight 155.069 nRing 1
Solubility: LogS -0.577 nHRing 1
Solubility: LogP -2.734 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 4 APOL 20.9251
nHD 2 BPOL 11.0369
QED 0.604
Synth 2.83
Natural Product Likeliness -1.51
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.018
HIA 0.031
CACO-2 -5.921
MDCK 0.00429039
BBB 0.579
PPB 0.0924663
VDSS 0.465
FU 0.925328
CYP1A2-inh 0.018
CYP1A2-sub 0.048
CYP2c19-inh 0.083
CYP2c19-sub 0.058
CYP2c9-inh 0.04
CYP2c9-sub 0.417
CYP2d6-inh 0.097
CYP2d6-sub 0.213
CYP3a4-inh 0.009
CYP3a4-sub 0.036
CL 6.744
T12 0.649
hERG 0.022
Ames 0.152
ROA 0.172
SkinSen 0.154
Carcinogencity 0.266
EI 0.062
Respiratory 0.055
NR-Aromatase 0.004
Antiviral No
Prediction 0.875376