Chemoinformaics analysis of (2S)-2-AMINO-5-(CARBAMOYLAMINO)PENTANOIC ACID


Molecular Weight 175.188 nRot 5
Heavy Atom Molecular Weight 162.084 nRig 11
Exact Molecular Weight 175.096 nRing 0
Solubility: LogS -3.232 nHRing 0
Solubility: LogP 4.055 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 24.3943
nHD 4 BPOL 14.2077
QED 0.663
Synth 3.788
Natural Product Likeliness 2.528
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.057
Pgp-sub 0
HIA 0.004
CACO-2 -4.489
MDCK 0.0000145
BBB 0.758
PPB 0.942229
VDSS 2.06
FU 0.0324427
CYP1A2-inh 0.073
CYP1A2-sub 0.554
CYP2c19-inh 0.128
CYP2c19-sub 0.928
CYP2c9-inh 0.132
CYP2c9-sub 0.56
CYP2d6-inh 0.026
CYP2d6-sub 0.193
CYP3a4-inh 0.11
CYP3a4-sub 0.285
CL 9.095
T12 0.162
hERG 0.007
Ames 0.004
ROA 0.022
SkinSen 0.061
Carcinogencity 0.073
EI 0.881
Respiratory 0.499
NR-Aromatase 0.096
Antiviral No
Prediction 0.880105