Chemoinformaics analysis of n-acetyldiaminobutyric-acid


Molecular Weight 198.306 nRot 9
Heavy Atom Molecular Weight 176.13 nRig 0
Exact Molecular Weight 198.162 nRing 0
Solubility: LogS -6.559 nHRing 0
Solubility: LogP 7.138 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 36.3134
nHD 1 BPOL 22.9386
QED 0.395
Synth 2.339
Natural Product Likeliness 0.894
NR-PPAR-gamma 0.032
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.646
MDCK 0.0000117
BBB 0.094
PPB 0.980471
VDSS 2.957
FU 0.0175542
CYP1A2-inh 0.342
CYP1A2-sub 0.194
CYP2c19-inh 0.361
CYP2c19-sub 0.062
CYP2c9-inh 0.141
CYP2c9-sub 0.929
CYP2d6-inh 0.061
CYP2d6-sub 0.059
CYP3a4-inh 0.171
CYP3a4-sub 0.054
CL 5.333
T12 0.128
hERG 0.156
Ames 0.007
ROA 0.018
SkinSen 0.952
Carcinogencity 0.037
EI 0.931
Respiratory 0.501
NR-Aromatase 0.033
Antiviral Yes
Prediction 0.604668