Chemoinformaics analysis of dodeca-2-trans-4-cis-8,10-diynoic acid isobutylamide


Molecular Weight 494.764 nRot 16
Heavy Atom Molecular Weight 444.364 nRig 5
Exact Molecular Weight 494.387 nRing 0
Solubility: LogS -3.12 nHRing 0
Solubility: LogP 3.603 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 90.5836
nHD 2 BPOL 53.0364
QED 0.65
Synth 3.13
Natural Product Likeliness 0.894
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.18
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.594
MDCK 0.0000218
BBB 0.506
PPB 0.953523
VDSS 0.88
FU 0.0358618
CYP1A2-inh 0.334
CYP1A2-sub 0.142
CYP2c19-inh 0.346
CYP2c19-sub 0.689
CYP2c9-inh 0.39
CYP2c9-sub 0.506
CYP2d6-inh 0.042
CYP2d6-sub 0.833
CYP3a4-inh 0.185
CYP3a4-sub 0.241
CL 7.261
T12 0.785
hERG 0.274
Ames 0.348
ROA 0.817
SkinSen 0.985
Carcinogencity 0.42
EI 0.458
Respiratory 0.968
NR-Aromatase 0.134
Antiviral No
Prediction 0.560647