Chemoinformaics analysis of Trans-Cis-Piperine


Molecular Weight 285.343 nRot 3
Heavy Atom Molecular Weight 266.191 nRig 19
Exact Molecular Weight 285.137 nRing 3
Solubility: LogS -4.11 nHRing 2
Solubility: LogP 3.454 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 44.5651
nHD 0 BPOL 25.1109
QED 0.633
Synth 2.344
Natural Product Likeliness 0.125
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.953
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.805
MDCK 0.0000261
BBB 0.381
PPB 0.967904
VDSS 0.833
FU 0.0334643
CYP1A2-inh 0.976
CYP1A2-sub 0.715
CYP2c19-inh 0.668
CYP2c19-sub 0.505
CYP2c9-inh 0.282
CYP2c9-sub 0.642
CYP2d6-inh 0.836
CYP2d6-sub 0.907
CYP3a4-inh 0.907
CYP3a4-sub 0.274
CL 10.873
T12 0.655
hERG 0.639
Ames 0.816
ROA 0.629
SkinSen 0.967
Carcinogencity 0.804
EI 0.108
Respiratory 0.968
NR-Aromatase 0.255
Antiviral Yes
Prediction 0.707192