Chemoinformaics analysis of p-hydroxycoumaric-acid


Molecular Weight 194.274 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 26
Exact Molecular Weight 194.131 nRing 1
Solubility: LogS -4.856 nHRing 0
Solubility: LogP 3.753 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 33.6463
nHD 0 BPOL 21.5297
QED 0.508
Synth 5.754
Natural Product Likeliness 3.448
NR-PPAR-gamma 0.76
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.996
Pgp-sub 0.002
HIA 0.004
CACO-2 -5.112
MDCK 0.0000181
BBB 0.67
PPB 0.832365
VDSS 2.323
FU 0.269022
CYP1A2-inh 0.012
CYP1A2-sub 0.363
CYP2c19-inh 0.033
CYP2c19-sub 0.888
CYP2c9-inh 0.271
CYP2c9-sub 0.035
CYP2d6-inh 0.01
CYP2d6-sub 0.397
CYP3a4-inh 0.341
CYP3a4-sub 0.336
CL 11.55
T12 0.028
hERG 0.003
Ames 0.695
ROA 0.957
SkinSen 0.131
Carcinogencity 0.327
EI 0.402
Respiratory 0.977
NR-Aromatase 0.868
Antiviral No
Prediction 0.632303