Chemoinformaics analysis of homovanilic acid


Molecular Weight 27.026 nRot 0
Heavy Atom Molecular Weight 26.018 nRig 3
Exact Molecular Weight 27.0109 nRing 0
Solubility: LogS -3.563 nHRing 0
Solubility: LogP 3.872 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 3 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 2 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 1 No. of Saturated Hetero Cycles 0
No. of Carbon atom 1 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 3.43679
nHD 0 BPOL 1.57321
QED 0.51
Synth 3.114
Natural Product Likeliness 2.833
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.032
HIA 0.006
CACO-2 -4.352
MDCK 0.0000216
BBB 0.323
PPB 0.870549
VDSS 3.265
FU 0.167188
CYP1A2-inh 0.59
CYP1A2-sub 0.938
CYP2c19-inh 0.199
CYP2c19-sub 0.946
CYP2c9-inh 0.036
CYP2c9-sub 0.77
CYP2d6-inh 0.266
CYP2d6-sub 0.919
CYP3a4-inh 0.014
CYP3a4-sub 0.497
CL 5.301
T12 0.843
hERG 0.044
Ames 0.162
ROA 0.108
SkinSen 0.946
Carcinogencity 0.327
EI 0.977
Respiratory 0.95
NR-Aromatase 0.006
Antiviral No
Prediction 0.922667