Chemoinformaics analysis of Esculentic acid


Molecular Weight 488.709 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 27
Exact Molecular Weight 488.35 nRing 5
Solubility: LogS -3.91 nHRing 0
Solubility: LogP 3.977 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 86.1161
nHD 4 BPOL 49.0219
QED 0.409
Synth 5.037
Natural Product Likeliness 3.277
NR-PPAR-gamma 0.593
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.091
CACO-2 -5.369
MDCK 0.0000164
BBB 0.623
PPB 0.980511
VDSS 0.591
FU 0.0274541
CYP1A2-inh 0.004
CYP1A2-sub 0.483
CYP2c19-inh 0.004
CYP2c19-sub 0.925
CYP2c9-inh 0.043
CYP2c9-sub 0.156
CYP2d6-inh 0.001
CYP2d6-sub 0.128
CYP3a4-inh 0.129
CYP3a4-sub 0.251
CL 3.793
T12 0.053
hERG 0.001
Ames 0.022
ROA 0.214
SkinSen 0.008
Carcinogencity 0.062
EI 0.011
Respiratory 0.914
NR-Aromatase 0.857
Antiviral Yes
Prediction 0.602406