Chemoinformaics analysis of (8Z,11Z,14Z)-HEPTADECATRIENAL


Molecular Weight 248.41 nRot 12
Heavy Atom Molecular Weight 220.186 nRig 4
Exact Molecular Weight 248.214 nRing 0
Solubility: LogS -4.966 nHRing 0
Solubility: LogP 5.528 No. of Aliphatic Rings 0
Acid Count 0 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 1 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 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 47.8622
nHD 0 BPOL 28.9578
QED 0.257
Synth 2.848
Natural Product Likeliness 1.645
NR-PPAR-gamma 0.836
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.013
HIA 0.006
CACO-2 -4.582
MDCK 0.00000866
BBB 0.956
PPB 0.924407
VDSS 2.154
FU 0.0619882
CYP1A2-inh 0.859
CYP1A2-sub 0.16
CYP2c19-inh 0.435
CYP2c19-sub 0.063
CYP2c9-inh 0.329
CYP2c9-sub 0.93
CYP2d6-inh 0.21
CYP2d6-sub 0.295
CYP3a4-inh 0.636
CYP3a4-sub 0.062
CL 9.296
T12 0.297
hERG 0.013
Ames 0.902
ROA 0.003
SkinSen 0.988
Carcinogencity 0.29
EI 0.99
Respiratory 0.932
NR-Aromatase 0.615
Antiviral Yes
Prediction 0.754721