Chemoinformaics analysis of (2S)-2-(DIAMINOMETHYLIDENEAMINO)BUTANEDIOIC ACID


Molecular Weight 175.144 nRot 4
Heavy Atom Molecular Weight 166.072 nRig 15
Exact Molecular Weight 175.059 nRing 0
Solubility: LogS -2.591 nHRing 0
Solubility: LogP 2.481 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 7 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 20.8591
nHD 4 BPOL 10.7649
QED 0.549
Synth 1.888
Natural Product Likeliness -0.131
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.008
HIA 0.008
CACO-2 -4.585
MDCK 0.000027
BBB 0.966
PPB 0.87491
VDSS 1.976
FU 0.110385
CYP1A2-inh 0.995
CYP1A2-sub 0.662
CYP2c19-inh 0.795
CYP2c19-sub 0.323
CYP2c9-inh 0.268
CYP2c9-sub 0.911
CYP2d6-inh 0.875
CYP2d6-sub 0.888
CYP3a4-inh 0.906
CYP3a4-sub 0.338
CL 8.574
T12 0.666
hERG 0.051
Ames 0.497
ROA 0.963
SkinSen 0.908
Carcinogencity 0.116
EI 0.991
Respiratory 0.99
NR-Aromatase 0.881
Antiviral No
Prediction 0.885872