Chemoinformaics analysis of Trans-Cinnamyl acetate


Molecular Weight 176.215 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 8
Exact Molecular Weight 176.084 nRing 1
Solubility: LogS -2.203 nHRing 0
Solubility: LogP 2.151 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 27.9755
nHD 0 BPOL 14.6425
QED 0.66
Synth 1.855
Natural Product Likeliness 0.867
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.006
HIA 0.008
CACO-2 -4.515
MDCK 0.0000303
BBB 0.989
PPB 0.732717
VDSS 0.849
FU 0.275937
CYP1A2-inh 0.988
CYP1A2-sub 0.163
CYP2c19-inh 0.609
CYP2c19-sub 0.361
CYP2c9-inh 0.113
CYP2c9-sub 0.674
CYP2d6-inh 0.094
CYP2d6-sub 0.493
CYP3a4-inh 0.059
CYP3a4-sub 0.32
CL 6.528
T12 0.838
hERG 0.039
Ames 0.417
ROA 0.032
SkinSen 0.916
Carcinogencity 0.702
EI 0.988
Respiratory 0.05
NR-Aromatase 0.01
Antiviral No
Prediction 0.718407