Chemoinformaics analysis of PHENYL (4Z)-5,9-DIMETHYL-4,8-DECADIENOATE


Molecular Weight 272.388 nRot 7
Heavy Atom Molecular Weight 248.196 nRig 9
Exact Molecular Weight 272.178 nRing 1
Solubility: LogS -5.613 nHRing 0
Solubility: LogP 5.748 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 47.667
nHD 0 BPOL 26.681
QED 0.394
Synth 2.237
Natural Product Likeliness 1.094
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.974
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.488
MDCK 0.0000233
BBB 0.129
PPB 0.958914
VDSS 2.265
FU 0.0391068
CYP1A2-inh 0.963
CYP1A2-sub 0.125
CYP2c19-inh 0.811
CYP2c19-sub 0.124
CYP2c9-inh 0.854
CYP2c9-sub 0.929
CYP2d6-inh 0.011
CYP2d6-sub 0.091
CYP3a4-inh 0.139
CYP3a4-sub 0.195
CL 13.831
T12 0.27
hERG 0.025
Ames 0.005
ROA 0.012
SkinSen 0.965
Carcinogencity 0.32
EI 0.939
Respiratory 0.098
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.72314