Chemoinformaics analysis of trans-coniferyl diAcetate


Molecular Weight 264.277 nRot 5
Heavy Atom Molecular Weight 248.149 nRig 9
Exact Molecular Weight 264.1 nRing 1
Solubility: LogS -2.539 nHRing 0
Solubility: LogP 1.959 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 38.0587
nHD 0 BPOL 22.9953
QED 0.602
Synth 2.121
Natural Product Likeliness 0.798
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.99
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.615
MDCK 0.0000349
BBB 0.996
PPB 0.625079
VDSS 0.646
FU 0.551823
CYP1A2-inh 0.957
CYP1A2-sub 0.136
CYP2c19-inh 0.484
CYP2c19-sub 0.362
CYP2c9-inh 0.123
CYP2c9-sub 0.8
CYP2d6-inh 0.03
CYP2d6-sub 0.687
CYP3a4-inh 0.251
CYP3a4-sub 0.4
CL 5.853
T12 0.906
hERG 0.011
Ames 0.065
ROA 0.145
SkinSen 0.964
Carcinogencity 0.676
EI 0.693
Respiratory 0.46
NR-Aromatase 0.029
Antiviral Yes
Prediction 0.790188