Chemoinformaics analysis of HEXADECA-TRANS-2-CIS-9-DIENE-12,14-DIYNOIC-ACID-ISOBUTYLAMIDE


Molecular Weight 250.382 nRot 11
Heavy Atom Molecular Weight 224.174 nRig 4
Exact Molecular Weight 250.193 nRing 0
Solubility: LogS -4.116 nHRing 0
Solubility: LogP 5.7 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 45.6606
nHD 1 BPOL 26.9514
QED 0.322
Synth 2.483
Natural Product Likeliness 1.526
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.032
HIA 0.007
CACO-2 -4.78
MDCK 0.0000265
BBB 0.749
PPB 0.978078
VDSS 0.483
FU 0.0181612
CYP1A2-inh 0.146
CYP1A2-sub 0.546
CYP2c19-inh 0.044
CYP2c19-sub 0.513
CYP2c9-inh 0.235
CYP2c9-sub 0.875
CYP2d6-inh 0.012
CYP2d6-sub 0.258
CYP3a4-inh 0.014
CYP3a4-sub 0.089
CL 0.962
T12 0.519
hERG 0.178
Ames 0.559
ROA 0.8
SkinSen 0.986
Carcinogencity 0.341
EI 0.976
Respiratory 0.942
NR-Aromatase 0.382
Antiviral Yes
Prediction 0.786284