Chemoinformaics analysis of L-2,4-DIAMINOBUTYRIC ACID DIHYDROCHLORIDE


Molecular Weight 191.058 nRot 3
Heavy Atom Molecular Weight 178.962 nRig 1
Exact Molecular Weight 190.028 nRing 0
Solubility: LogS -0.402 nHRing 0
Solubility: LogP -3.783 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 22.8455
nHD 3 BPOL 12.7865
QED 0.432
Synth 2.724
Natural Product Likeliness 1.59
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.016
HIA 0.061
CACO-2 -6.347
MDCK 0.0100045
BBB 0.344
PPB 0.0844967
VDSS 0.674
FU 0.933006
CYP1A2-inh 0.007
CYP1A2-sub 0.037
CYP2c19-inh 0.029
CYP2c19-sub 0.053
CYP2c9-inh 0.013
CYP2c9-sub 0.137
CYP2d6-inh 0.007
CYP2d6-sub 0.247
CYP3a4-inh 0.006
CYP3a4-sub 0.028
CL 5.987
T12 0.541
hERG 0.031
Ames 0.357
ROA 0.096
SkinSen 0.422
Carcinogencity 0.071
EI 0.091
Respiratory 0.211
NR-Aromatase 0.005
Antiviral No
Prediction 0.956512