Chemoinformaics analysis of BETA-METHYL-ADIPIC-ACID


Molecular Weight 160.169 nRot 5
Heavy Atom Molecular Weight 148.073 nRig 2
Exact Molecular Weight 160.074 nRing 0
Solubility: LogS -0.35 nHRing 0
Solubility: LogP 0.688 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 22.8995
nHD 2 BPOL 13.7745
QED 0.628
Synth 2.409
Natural Product Likeliness 1.018
NR-PPAR-gamma 0.515
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.033
CACO-2 -5.853
MDCK 0.00128041
BBB 0.13
PPB 0.548693
VDSS 0.236
FU 0.464509
CYP1A2-inh 0.009
CYP1A2-sub 0.058
CYP2c19-inh 0.02
CYP2c19-sub 0.05
CYP2c9-inh 0.004
CYP2c9-sub 0.964
CYP2d6-inh 0.012
CYP2d6-sub 0.103
CYP3a4-inh 0.007
CYP3a4-sub 0.014
CL 7.511
T12 0.859
hERG 0.003
Ames 0.006
ROA 0.01
SkinSen 0.109
Carcinogencity 0.08
EI 0.98
Respiratory 0.027
NR-Aromatase 0.003
Antiviral No
Prediction 0.947986