Chemoinformaics analysis of Pentadeca-2,4-dienal


Molecular Weight 222.372 nRot 11
Heavy Atom Molecular Weight 196.164 nRig 0
Exact Molecular Weight 222.198 nRing 0
Solubility: LogS -6.186 nHRing 0
Solubility: LogP 6 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 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 15 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 43.1886
nHD 0 BPOL 26.9514
QED 0.528
Synth 2.855
Natural Product Likeliness 1.328
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.399
MDCK 0.0000116
BBB 0.627
PPB 0.973619
VDSS 2.613
FU 0.0238518
CYP1A2-inh 0.776
CYP1A2-sub 0.416
CYP2c19-inh 0.499
CYP2c19-sub 0.856
CYP2c9-inh 0.664
CYP2c9-sub 0.882
CYP2d6-inh 0.04
CYP2d6-sub 0.047
CYP3a4-inh 0.142
CYP3a4-sub 0.184
CL 9.429
T12 0.126
hERG 0.021
Ames 0.004
ROA 0.026
SkinSen 0.746
Carcinogencity 0.05
EI 0.98
Respiratory 0.193
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.796475