Chemoinformaics analysis of (2E,8E)-10-HYDROXYPENTADECA-2,8-DIEN-4,6-DIYNAL


Molecular Weight 230.307 nRot 6
Heavy Atom Molecular Weight 212.163 nRig 35
Exact Molecular Weight 230.131 nRing 0
Solubility: LogS -5.655 nHRing 0
Solubility: LogP 5.755 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 38.6563
nHD 1 BPOL 18.9257
QED 0.303
Synth 5.05
Natural Product Likeliness 1.66
NR-PPAR-gamma 0.866
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0
HIA 0.011
CACO-2 -4.817
MDCK 0.0000129
BBB 0.109
PPB 1.00174
VDSS 0.597
FU 0.00749156
CYP1A2-inh 0.122
CYP1A2-sub 0.459
CYP2c19-inh 0.953
CYP2c19-sub 0.526
CYP2c9-inh 0.97
CYP2c9-sub 0.964
CYP2d6-inh 0.613
CYP2d6-sub 0.33
CYP3a4-inh 0.886
CYP3a4-sub 0.889
CL 11.555
T12 0.061
hERG 0.149
Ames 0.708
ROA 0.846
SkinSen 0.894
Carcinogencity 0.249
EI 0.011
Respiratory 0.355
NR-Aromatase 0.768
Antiviral Yes
Prediction 0.624726