Chemoinformaics analysis of (2S)-2-AMINO-4-(DIAMINOMETHYLIDENEAMINO)OXYBUTANOIC ACID;SULFURIC ACID


Molecular Weight 274.255 nRot 5
Heavy Atom Molecular Weight 260.143 nRig 1
Exact Molecular Weight 274.058 nRing 0
Solubility: LogS -0.972 nHRing 0
Solubility: LogP 1.292 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 30.5991
nHD 6 BPOL 21.5949
QED 0.528
Synth 1.74
Natural Product Likeliness 0.606
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.008
HIA 0.005
CACO-2 -4.279
MDCK 0.000028
BBB 0.998
PPB 0.572389
VDSS 0.656
FU 0.542475
CYP1A2-inh 0.716
CYP1A2-sub 0.929
CYP2c19-inh 0.183
CYP2c19-sub 0.878
CYP2c9-inh 0.053
CYP2c9-sub 0.883
CYP2d6-inh 0.012
CYP2d6-sub 0.696
CYP3a4-inh 0.013
CYP3a4-sub 0.193
CL 8.026
T12 0.831
hERG 0.033
Ames 0.007
ROA 0.045
SkinSen 0.295
Carcinogencity 0.12
EI 0.983
Respiratory 0.034
NR-Aromatase 0.006
Antiviral No
Prediction 0.823979