Chemoinformaics analysis of (Z)-14-Methylhexadec-8-enal


Molecular Weight 252.442 nRot 13
Heavy Atom Molecular Weight 220.186 nRig 1
Exact Molecular Weight 252.245 nRing 0
Solubility: LogS -4.297 nHRing 0
Solubility: LogP 5.09 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 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 32 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 50.5294
nHD 0 BPOL 32.9706
QED 0.414
Synth 2.086
Natural Product Likeliness 1.571
NR-PPAR-gamma 0.057
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.138
HIA 0.004
CACO-2 -4.397
MDCK 0.0000211
BBB 0.582
PPB 0.96666
VDSS 2.096
FU 0.0282134
CYP1A2-inh 0.922
CYP1A2-sub 0.197
CYP2c19-inh 0.376
CYP2c19-sub 0.061
CYP2c9-inh 0.343
CYP2c9-sub 0.934
CYP2d6-inh 0.02
CYP2d6-sub 0.147
CYP3a4-inh 0.15
CYP3a4-sub 0.067
CL 7.307
T12 0.46
hERG 0.074
Ames 0.01
ROA 0.028
SkinSen 0.96
Carcinogencity 0.111
EI 0.971
Respiratory 0.335
NR-Aromatase 0.119
Antiviral Yes
Prediction 0.741435