Chemoinformaics analysis of P-HYDROXYCINNAMIC-ACID-METHYL-ESTER


Molecular Weight 178.187 nRot 2
Heavy Atom Molecular Weight 168.107 nRig 8
Exact Molecular Weight 178.063 nRing 1
Solubility: LogS -1.77 nHRing 0
Solubility: LogP 2.325 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 25.7739
nHD 1 BPOL 12.6361
QED 0.552
Synth 1.831
Natural Product Likeliness 0.87
NR-PPAR-gamma 0.048
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.029
HIA 0.009
CACO-2 -4.512
MDCK 0.0000217
BBB 0.842
PPB 0.796232
VDSS 0.568
FU 0.148302
CYP1A2-inh 0.972
CYP1A2-sub 0.65
CYP2c19-inh 0.781
CYP2c19-sub 0.33
CYP2c9-inh 0.422
CYP2c9-sub 0.924
CYP2d6-inh 0.055
CYP2d6-sub 0.822
CYP3a4-inh 0.114
CYP3a4-sub 0.308
CL 12.352
T12 0.916
hERG 0.052
Ames 0.18
ROA 0.75
SkinSen 0.938
Carcinogencity 0.474
EI 0.477
Respiratory 0.514
NR-Aromatase 0.064
Antiviral No
Prediction 0.874512