Chemoinformaics analysis of 15? Methyl Ester


Molecular Weight 720.962 nRot 17
Heavy Atom Molecular Weight 672.578 nRig 25
Exact Molecular Weight 720.313 nRing 4
Solubility: LogS -4.677 nHRing 2
Solubility: LogP 4.5 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 50 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 6 No. of Arom Atom 22
No. of Oxygen atom 5 No. of Arom Bond 22
nHA 9 APOL 110.206
nHD 4 BPOL 63.1139
QED 0.106
Synth 4.19
Natural Product Likeliness -0.618
NR-PPAR-gamma 0.944
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.991
Pgp-sub 0.684
HIA 0.961
CACO-2 -5.228
MDCK 0.000103811
BBB 0.019
PPB 0.973713
VDSS 0.985
FU 0.00740041
CYP1A2-inh 0.274
CYP1A2-sub 0.589
CYP2c19-inh 0.958
CYP2c19-sub 0.318
CYP2c9-inh 0.975
CYP2c9-sub 0.179
CYP2d6-inh 0.969
CYP2d6-sub 0.734
CYP3a4-inh 0.985
CYP3a4-sub 0.917
CL 6.417
T12 0.368
hERG 0.708
Ames 0.023
ROA 0.245
SkinSen 0.031
Carcinogencity 0.021
EI 0.003
Respiratory 0.239
NR-Aromatase 0.276
Antiviral Yes
Prediction 0.992285