Chemoinformaics analysis of Cis – 9 - hexadecenal


Molecular Weight 238.415 nRot 13
Heavy Atom Molecular Weight 208.175 nRig 2
Exact Molecular Weight 238.23 nRing 0
Solubility: LogS -5.569 nHRing 0
Solubility: LogP 6.171 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 2.245
Natural Product Likeliness 1.167
NR-PPAR-gamma 0.687
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.671
MDCK 0.0000134
BBB 0.953
PPB 0.932754
VDSS 3.331
FU 0.0253182
CYP1A2-inh 0.612
CYP1A2-sub 0.198
CYP2c19-inh 0.452
CYP2c19-sub 0.066
CYP2c9-inh 0.304
CYP2c9-sub 0.936
CYP2d6-inh 0.3
CYP2d6-sub 0.237
CYP3a4-inh 0.39
CYP3a4-sub 0.05
CL 4.447
T12 0.199
hERG 0.23
Ames 0.025
ROA 0.011
SkinSen 0.981
Carcinogencity 0.24
EI 0.96
Respiratory 0.935
NR-Aromatase 0.296
Antiviral Yes
Prediction 0.743527