Chemoinformaics analysis of N-trans-Cinnamoylimidazole


Molecular Weight 198.225 nRot 2
Heavy Atom Molecular Weight 188.145 nRig 34
Exact Molecular Weight 198.079 nRing 2
Solubility: LogS -4.508 nHRing 1
Solubility: LogP 6.66 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 11
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 3 APOL 29.7099
nHD 0 BPOL 13.7501
QED 0.162
Synth 5.314
Natural Product Likeliness 2.276
NR-PPAR-gamma 0.188
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.996
Pgp-sub 0.006
HIA 0.044
CACO-2 -4.995
MDCK 0.0000332
BBB 0.472
PPB 1.00296
VDSS 1.52
FU 0.0245809
CYP1A2-inh 0.003
CYP1A2-sub 0.724
CYP2c19-inh 0.062
CYP2c19-sub 0.868
CYP2c9-inh 0.11
CYP2c9-sub 0.667
CYP2d6-inh 0.021
CYP2d6-sub 0.097
CYP3a4-inh 0.342
CYP3a4-sub 0.331
CL 3.335
T12 0.032
hERG 0.006
Ames 0.077
ROA 0.12
SkinSen 0.013
Carcinogencity 0.03
EI 0.005
Respiratory 0.78
NR-Aromatase 0.878
Antiviral No
Prediction 0.636941