Chemoinformaics analysis of D,L-Aminobutyric-Acid


Molecular Weight 103.121 nRot 2
Heavy Atom Molecular Weight 94.049 nRig 1
Exact Molecular Weight 103.063 nRing 0
Solubility: LogS -0.295 nHRing 0
Solubility: LogP -2.582 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 15.3851
nHD 2 BPOL 9.32686
QED 0.509
Synth 2.661
Natural Product Likeliness 1.155
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.095
HIA 0.012
CACO-2 -5.664
MDCK 0.00540878
BBB 0.679
PPB 0.0719848
VDSS 0.473
FU 0.893949
CYP1A2-inh 0.018
CYP1A2-sub 0.06
CYP2c19-inh 0.047
CYP2c19-sub 0.063
CYP2c9-inh 0.014
CYP2c9-sub 0.351
CYP2d6-inh 0.042
CYP2d6-sub 0.244
CYP3a4-inh 0.013
CYP3a4-sub 0.049
CL 9.598
T12 0.634
hERG 0.017
Ames 0.063
ROA 0.194
SkinSen 0.239
Carcinogencity 0.093
EI 0.226
Respiratory 0.482
NR-Aromatase 0.003
Antiviral No
Prediction 0.959083