Chemoinformaics analysis of PROTOCATECHUIC-ACID-METHYL-ESTER


Molecular Weight 168.148 nRot 1
Heavy Atom Molecular Weight 160.084 nRig 7
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -1.492 nHRing 0
Solubility: LogP 1.443 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 21.9023
nHD 2 BPOL 10.6297
QED 0.482
Synth 1.703
Natural Product Likeliness 0.497
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.639
MDCK 0.0000153
BBB 0.339
PPB 0.840585
VDSS 0.655
FU 0.163327
CYP1A2-inh 0.873
CYP1A2-sub 0.802
CYP2c19-inh 0.15
CYP2c19-sub 0.064
CYP2c9-inh 0.21
CYP2c9-sub 0.791
CYP2d6-inh 0.187
CYP2d6-sub 0.474
CYP3a4-inh 0.248
CYP3a4-sub 0.178
CL 17.058
T12 0.929
hERG 0.017
Ames 0.224
ROA 0.03
SkinSen 0.574
Carcinogencity 0.058
EI 0.973
Respiratory 0.244
NR-Aromatase 0.018
Antiviral No
Prediction 0.865729