Chemoinformaics analysis of 20-METHYLHENICOSANOIC ACID


Molecular Weight 340.592 nRot 19
Heavy Atom Molecular Weight 296.24 nRig 18
Exact Molecular Weight 340.334 nRing 0
Solubility: LogS -4.171 nHRing 0
Solubility: LogP 2.974 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 1 APOL 67.6829
nHD 1 BPOL 45.0091
QED 0.943
Synth 2.712
Natural Product Likeliness 1.504
NR-PPAR-gamma 0.865
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.959
Pgp-sub 0
HIA 0.005
CACO-2 -4.736
MDCK 0.0000187
BBB 0.162
PPB 0.963625
VDSS 0.594
FU 0.0481864
CYP1A2-inh 0.526
CYP1A2-sub 0.821
CYP2c19-inh 0.925
CYP2c19-sub 0.821
CYP2c9-inh 0.869
CYP2c9-sub 0.894
CYP2d6-inh 0.385
CYP2d6-sub 0.689
CYP3a4-inh 0.716
CYP3a4-sub 0.522
CL 7.603
T12 0.374
hERG 0.058
Ames 0.148
ROA 0.705
SkinSen 0.496
Carcinogencity 0.456
EI 0.468
Respiratory 0.807
NR-Aromatase 0.265
Antiviral No
Prediction 0.572903