Chemoinformaics analysis of (7Z,10Z)-7,10-Hexadecadienal


Molecular Weight 236.399 nRot 12
Heavy Atom Molecular Weight 208.175 nRig 3
Exact Molecular Weight 236.214 nRing 0
Solubility: LogS -3.346 nHRing 0
Solubility: LogP 3.411 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 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 16 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 46.1922
nHD 0 BPOL 28.9578
QED 0.258
Synth 2.546
Natural Product Likeliness 1.541
NR-PPAR-gamma 0.777
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.018
CACO-2 -4.838
MDCK 0.0000403
BBB 0.759
PPB 0.880386
VDSS 3.67
FU 0.032472
CYP1A2-inh 0.459
CYP1A2-sub 0.655
CYP2c19-inh 0.444
CYP2c19-sub 0.16
CYP2c9-inh 0.311
CYP2c9-sub 0.932
CYP2d6-inh 0.515
CYP2d6-sub 0.909
CYP3a4-inh 0.509
CYP3a4-sub 0.12
CL 5.006
T12 0.887
hERG 0.184
Ames 0.706
ROA 0.012
SkinSen 0.974
Carcinogencity 0.643
EI 0.985
Respiratory 0.933
NR-Aromatase 0.232
Antiviral Yes
Prediction 0.772702