Chemoinformaics analysis of P-HYDROXYCINNAMIC-ACID


Molecular Weight 268.268 nRot 4
Heavy Atom Molecular Weight 256.172 nRig 15
Exact Molecular Weight 268.074 nRing 2
Solubility: LogS -4.283 nHRing 0
Solubility: LogP 3.566 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 3 APOL 37.9295
nHD 1 BPOL 15.5105
QED 0.526
Synth 1.68
Natural Product Likeliness 0.047
NR-PPAR-gamma 0.272
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.694
MDCK 0.0000184
BBB 0.746
PPB 0.997821
VDSS 0.218
FU 0.00595776
CYP1A2-inh 0.201
CYP1A2-sub 0.045
CYP2c19-inh 0.084
CYP2c19-sub 0.055
CYP2c9-inh 0.502
CYP2c9-sub 0.261
CYP2d6-inh 0.008
CYP2d6-sub 0.076
CYP3a4-inh 0.007
CYP3a4-sub 0.111
CL 1.334
T12 0.882
hERG 0.118
Ames 0.013
ROA 0.023
SkinSen 0.967
Carcinogencity 0.075
EI 0.935
Respiratory 0.471
NR-Aromatase 0.023
Antiviral No
Prediction 0.722715