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


Molecular Weight 252.398 nRot 12
Heavy Atom Molecular Weight 224.174 nRig 3
Exact Molecular Weight 252.209 nRing 0
Solubility: LogS -4.331 nHRing 0
Solubility: LogP 5.639 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 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 28 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 46.9942
nHD 1 BPOL 28.9578
QED 0.387
Synth 2.428
Natural Product Likeliness 1.462
NR-PPAR-gamma 0.719
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.782
MDCK 0.0000232
BBB 0.325
PPB 0.980395
VDSS 0.39
FU 0.0144701
CYP1A2-inh 0.135
CYP1A2-sub 0.318
CYP2c19-inh 0.069
CYP2c19-sub 0.698
CYP2c9-inh 0.254
CYP2c9-sub 0.986
CYP2d6-inh 0.007
CYP2d6-sub 0.313
CYP3a4-inh 0.066
CYP3a4-sub 0.048
CL 1.676
T12 0.775
hERG 0.063
Ames 0.022
ROA 0.482
SkinSen 0.971
Carcinogencity 0.401
EI 0.972
Respiratory 0.958
NR-Aromatase 0.24
Antiviral Yes
Prediction 0.77575