Chemoinformaics analysis of 2-Amino-5-hydroxyhexanoic acid


Molecular Weight 147.174 nRot 4
Heavy Atom Molecular Weight 134.07 nRig 1
Exact Molecular Weight 147.09 nRing 0
Solubility: LogS -0.351 nHRing 0
Solubility: LogP -2.942 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 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 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 22.1943
nHD 3 BPOL 13.3397
QED 0.503
Synth 3.028
Natural Product Likeliness 1.621
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.11
HIA 0.061
CACO-2 -5.917
MDCK 0.00792808
BBB 0.677
PPB 0.0767566
VDSS 0.497
FU 0.907149
CYP1A2-inh 0.013
CYP1A2-sub 0.049
CYP2c19-inh 0.049
CYP2c19-sub 0.061
CYP2c9-inh 0.017
CYP2c9-sub 0.4
CYP2d6-inh 0.032
CYP2d6-sub 0.222
CYP3a4-inh 0.01
CYP3a4-sub 0.039
CL 7.959
T12 0.613
hERG 0.019
Ames 0.023
ROA 0.023
SkinSen 0.172
Carcinogencity 0.039
EI 0.088
Respiratory 0.171
NR-Aromatase 0.004
Antiviral No
Prediction 0.968021