Chemoinformaics analysis of (z)-Dec-2-en-6,8-diynoic acid isobutylamide


Molecular Weight 217.312 nRot 5
Heavy Atom Molecular Weight 198.16 nRig 4
Exact Molecular Weight 217.147 nRing 0
Solubility: LogS -2.97 nHRing 0
Solubility: LogP 3.112 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 37.9511
nHD 1 BPOL 20.4989
QED 0.554
Synth 3.341
Natural Product Likeliness 1.691
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.019
CACO-2 -3.744
MDCK 0.00010848
BBB 0.377
PPB 0.988315
VDSS 0.954
FU 0.017103
CYP1A2-inh 0.886
CYP1A2-sub 0.227
CYP2c19-inh 0.935
CYP2c19-sub 0.546
CYP2c9-inh 0.872
CYP2c9-sub 0.942
CYP2d6-inh 0.331
CYP2d6-sub 0.675
CYP3a4-inh 0.693
CYP3a4-sub 0.175
CL 12.05
T12 0.713
hERG 0.004
Ames 0.566
ROA 0.031
SkinSen 0.949
Carcinogencity 0.922
EI 0.923
Respiratory 0.899
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.55504