Chemoinformaics analysis of costic-acid-methyl-ester


Molecular Weight 328.32 nRot 4
Heavy Atom Molecular Weight 312.192 nRig 18
Exact Molecular Weight 328.095 nRing 3
Solubility: LogS -4.421 nHRing 1
Solubility: LogP 3.615 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 45.5407
nHD 1 BPOL 23.8633
QED 0.792
Synth 2.148
Natural Product Likeliness 0.863
NR-PPAR-gamma 0.824
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.933
Pgp-sub 0.018
HIA 0.017
CACO-2 -4.733
MDCK 0.0000313
BBB 0.034
PPB 0.872719
VDSS 0.785
FU 0.113115
CYP1A2-inh 0.957
CYP1A2-sub 0.966
CYP2c19-inh 0.794
CYP2c19-sub 0.295
CYP2c9-inh 0.726
CYP2c9-sub 0.925
CYP2d6-inh 0.481
CYP2d6-sub 0.939
CYP3a4-inh 0.799
CYP3a4-sub 0.346
CL 6.627
T12 0.509
hERG 0.052
Ames 0.484
ROA 0.063
SkinSen 0.649
Carcinogencity 0.039
EI 0.471
Respiratory 0.58
NR-Aromatase 0.834
Antiviral Yes
Prediction 0.861007