Chemoinformaics analysis of HEXADECA-7,10,13-TRIENOIC-ACID


Molecular Weight 286.412 nRot 15
Heavy Atom Molecular Weight 256.172 nRig 2
Exact Molecular Weight 286.214 nRing 0
Solubility: LogS -3.295 nHRing 0
Solubility: LogP 4.829 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 49.9318
nHD 2 BPOL 31.8322
QED 0.431
Synth 1.501
Natural Product Likeliness 0.281
NR-PPAR-gamma 0.974
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.022
CACO-2 -5.51
MDCK 0.000051
BBB 0.007
PPB 0.982335
VDSS 0.374
FU 0.00855632
CYP1A2-inh 0.051
CYP1A2-sub 0.156
CYP2c19-inh 0.016
CYP2c19-sub 0.063
CYP2c9-inh 0.1
CYP2c9-sub 0.992
CYP2d6-inh 0.009
CYP2d6-sub 0.065
CYP3a4-inh 0.003
CYP3a4-sub 0.006
CL 1.409
T12 0.798
hERG 0.011
Ames 0.004
ROA 0.011
SkinSen 0.505
Carcinogencity 0.169
EI 0.973
Respiratory 0.305
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.57311