Chemoinformaics analysis of HARMIC-ACID-METHYL-METHYLESTER


Molecular Weight 618.855 nRot 5
Heavy Atom Molecular Weight 564.423 nRig 35
Exact Molecular Weight 618.392 nRing 6
Solubility: LogS -4.902 nHRing 0
Solubility: LogP 7.379 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 5 APOL 105.949
nHD 1 BPOL 60.2492
QED 0.262
Synth 4.768
Natural Product Likeliness 2.619
NR-PPAR-gamma 0.977
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.052
Pgp-sub 0
HIA 0.009
CACO-2 -5.106
MDCK 0.0000165
BBB 0.006
PPB 1.00757
VDSS 0.792
FU 0.0279658
CYP1A2-inh 0.01
CYP1A2-sub 0.15
CYP2c19-inh 0.05
CYP2c19-sub 0.881
CYP2c9-inh 0.122
CYP2c9-sub 0.859
CYP2d6-inh 0.01
CYP2d6-sub 0.127
CYP3a4-inh 0.214
CYP3a4-sub 0.337
CL 1.86
T12 0.01
hERG 0.002
Ames 0.018
ROA 0.056
SkinSen 0.009
Carcinogencity 0.032
EI 0.489
Respiratory 0.907
NR-Aromatase 0.757
Antiviral Yes
Prediction 0.81402