Chemoinformaics analysis of 2,5,9-Trimethyl-4,9-decadienal


Molecular Weight 194.318 nRot 7
Heavy Atom Molecular Weight 172.142 nRig 3
Exact Molecular Weight 194.167 nRing 0
Solubility: LogS -3.496 nHRing 0
Solubility: LogP 3.475 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 37.1814
nHD 0 BPOL 22.9386
QED 0.443
Synth 3.516
Natural Product Likeliness 2.253
NR-PPAR-gamma 0.372
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.007
CACO-2 -4.477
MDCK 0.0000223
BBB 0.984
PPB 0.690687
VDSS 2.566
FU 0.253933
CYP1A2-inh 0.185
CYP1A2-sub 0.482
CYP2c19-inh 0.058
CYP2c19-sub 0.384
CYP2c9-inh 0.025
CYP2c9-sub 0.673
CYP2d6-inh 0.234
CYP2d6-sub 0.645
CYP3a4-inh 0.096
CYP3a4-sub 0.204
CL 7.209
T12 0.683
hERG 0.006
Ames 0.004
ROA 0.001
SkinSen 0.972
Carcinogencity 0.071
EI 0.989
Respiratory 0.237
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.638134