Chemoinformaics analysis of p-Coumaroyl-d-alanine


Molecular Weight 235.239 nRot 4
Heavy Atom Molecular Weight 222.135 nRig 9
Exact Molecular Weight 235.084 nRing 1
Solubility: LogS -1.16 nHRing 0
Solubility: LogP 0.776 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 33.0163
nHD 3 BPOL 15.3477
QED 0.772
Synth 2.443
Natural Product Likeliness 0.207
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.011
CACO-2 -5.374
MDCK 0.0000109
BBB 0.158
PPB 0.576528
VDSS 0.254
FU 0.375198
CYP1A2-inh 0.069
CYP1A2-sub 0.077
CYP2c19-inh 0.082
CYP2c19-sub 0.054
CYP2c9-inh 0.034
CYP2c9-sub 0.594
CYP2d6-inh 0.06
CYP2d6-sub 0.25
CYP3a4-inh 0.037
CYP3a4-sub 0.116
CL 2.678
T12 0.902
hERG 0.063
Ames 0.009
ROA 0.091
SkinSen 0.2
Carcinogencity 0.375
EI 0.916
Respiratory 0.038
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.590937