Chemoinformaics analysis of p-Coumaroyl-d-valine


Molecular Weight 263.293 nRot 5
Heavy Atom Molecular Weight 246.157 nRig 9
Exact Molecular Weight 263.116 nRing 1
Solubility: LogS -1.598 nHRing 0
Solubility: LogP 1.837 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 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 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 39.0235
nHD 3 BPOL 19.3605
QED 0.796
Synth 2.581
Natural Product Likeliness 0.155
NR-PPAR-gamma 0.067
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.004
CACO-2 -5.13
MDCK 0.0000149
BBB 0.115
PPB 0.851602
VDSS 0.213
FU 0.121997
CYP1A2-inh 0.138
CYP1A2-sub 0.112
CYP2c19-inh 0.105
CYP2c19-sub 0.06
CYP2c9-inh 0.107
CYP2c9-sub 0.866
CYP2d6-inh 0.043
CYP2d6-sub 0.339
CYP3a4-inh 0.03
CYP3a4-sub 0.198
CL 1.65
T12 0.894
hERG 0.045
Ames 0.012
ROA 0.236
SkinSen 0.106
Carcinogencity 0.289
EI 0.543
Respiratory 0.066
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.802442