Chemoinformaics analysis of ANGOLENSIC-ACID-METHYL-ESTER


Molecular Weight 292.162 nRot 7
Heavy Atom Molecular Weight 277.042 nRig 7
Exact Molecular Weight 291.043 nRing 1
Solubility: LogS -4.05 nHRing 0
Solubility: LogP 2.787 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 37.9079
nHD 1 BPOL 20.3821
QED 0.785
Synth 2.323
Natural Product Likeliness -0.344
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.004
HIA 0.005
CACO-2 -5.377
MDCK 0.0000277
BBB 0.235
PPB 0.955411
VDSS 0.381
FU 0.0426173
CYP1A2-inh 0.14
CYP1A2-sub 0.951
CYP2c19-inh 0.069
CYP2c19-sub 0.103
CYP2c9-inh 0.412
CYP2c9-sub 0.255
CYP2d6-inh 0.045
CYP2d6-sub 0.143
CYP3a4-inh 0.045
CYP3a4-sub 0.169
CL 6.067
T12 0.935
hERG 0.05
Ames 0.974
ROA 0.879
SkinSen 0.399
Carcinogencity 0.92
EI 0.161
Respiratory 0.959
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.654029