Chemoinformaics analysis of Angelic Acid Methyl Ester


Molecular Weight 114.144 nRot 1
Heavy Atom Molecular Weight 104.064 nRig 2
Exact Molecular Weight 114.068 nRing 0
Solubility: LogS -0.949 nHRing 0
Solubility: LogP 1.142 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 2 APOL 18.2919
nHD 0 BPOL 12.6361
QED 0.377
Synth 2.436
Natural Product Likeliness 2.262
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.204
MDCK 0.0000262
BBB 0.974
PPB 0.361529
VDSS 1.011
FU 0.657493
CYP1A2-inh 0.879
CYP1A2-sub 0.935
CYP2c19-inh 0.571
CYP2c19-sub 0.867
CYP2c9-inh 0.104
CYP2c9-sub 0.296
CYP2d6-inh 0.055
CYP2d6-sub 0.334
CYP3a4-inh 0.036
CYP3a4-sub 0.298
CL 8.789
T12 0.855
hERG 0.017
Ames 0.038
ROA 0.046
SkinSen 0.822
Carcinogencity 0.093
EI 0.992
Respiratory 0.318
NR-Aromatase 0.014
Antiviral No
Prediction 0.945276