Chemoinformaics analysis of (2S)-2-AMINO-5-(DIAMINOMETHYLIDENEAMINO)-4-HYDROXYPENTANOIC ACID


Molecular Weight 190.203 nRot 5
Heavy Atom Molecular Weight 176.091 nRig 29
Exact Molecular Weight 190.107 nRing 0
Solubility: LogS -3.045 nHRing 0
Solubility: LogP -0.602 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 7 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 6 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 26.1611
nHD 5 BPOL 14.3429
QED 0.124
Synth 4.96
Natural Product Likeliness 1.977
NR-PPAR-gamma 0.949
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.965
HIA 0.942
CACO-2 -6.398
MDCK 0.0000344
BBB 0.195
PPB 0.840568
VDSS 0.706
FU 0.22756
CYP1A2-inh 0.014
CYP1A2-sub 0.026
CYP2c19-inh 0.009
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.151
CYP2d6-inh 0.004
CYP2d6-sub 0.176
CYP3a4-inh 0.004
CYP3a4-sub 0.003
CL 1.866
T12 0.565
hERG 0.008
Ames 0.671
ROA 0.074
SkinSen 0.048
Carcinogencity 0.14
EI 0.011
Respiratory 0.022
NR-Aromatase 0.934
Antiviral No
Prediction 0.856722