Chemoinformaics analysis of Methyl 2,5-octadecadiynoate


Molecular Weight 290.447 nRot 10
Heavy Atom Molecular Weight 260.207 nRig 3
Exact Molecular Weight 290.225 nRing 0
Solubility: LogS -6.53 nHRing 0
Solubility: LogP 6.707 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 2 APOL 53.3378
nHD 0 BPOL 32.7002
QED 0.248
Synth 2.771
Natural Product Likeliness 0.917
NR-PPAR-gamma 0.75
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.989
Pgp-sub 0
HIA 0.005
CACO-2 -4.612
MDCK 0.0000138
BBB 0.044
PPB 0.985154
VDSS 2.293
FU 0.00680325
CYP1A2-inh 0.618
CYP1A2-sub 0.21
CYP2c19-inh 0.812
CYP2c19-sub 0.328
CYP2c9-inh 0.566
CYP2c9-sub 0.984
CYP2d6-inh 0.185
CYP2d6-sub 0.084
CYP3a4-inh 0.475
CYP3a4-sub 0.06
CL 7.319
T12 0.084
hERG 0.002
Ames 0.084
ROA 0.061
SkinSen 0.976
Carcinogencity 0.511
EI 0.956
Respiratory 0.962
NR-Aromatase 0.166
Antiviral No
Prediction 0.577213