Chemoinformaics analysis of (E)-Hexadec-11-enal


Molecular Weight 238.415 nRot 13
Heavy Atom Molecular Weight 208.175 nRig 2
Exact Molecular Weight 238.23 nRing 0
Solubility: LogS -4.969 nHRing 0
Solubility: LogP 5.693 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 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 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 1 No. of Arom Bond 0
nHA 1 APOL 47.5258
nHD 0 BPOL 30.9642
QED 0.237
Synth 2.275
Natural Product Likeliness 1.251
NR-PPAR-gamma 0.49
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.786
MDCK 0.0000194
BBB 0.728
PPB 0.951849
VDSS 4.352
FU 0.0122042
CYP1A2-inh 0.432
CYP1A2-sub 0.206
CYP2c19-inh 0.432
CYP2c19-sub 0.066
CYP2c9-inh 0.263
CYP2c9-sub 0.954
CYP2d6-inh 0.471
CYP2d6-sub 0.41
CYP3a4-inh 0.375
CYP3a4-sub 0.052
CL 2.963
T12 0.477
hERG 0.263
Ames 0.008
ROA 0.01
SkinSen 0.976
Carcinogencity 0.103
EI 0.941
Respiratory 0.947
NR-Aromatase 0.148
Antiviral Yes
Prediction 0.743527