Chemoinformaics analysis of ALLOHYDROXYCITRIC ACID


Molecular Weight 208.122 nRot 5
Heavy Atom Molecular Weight 200.058 nRig 3
Exact Molecular Weight 208.022 nRing 0
Solubility: LogS -0.712 nHRing 0
Solubility: LogP -1.602 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 8 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 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 5 APOL 21.7703
nHD 5 BPOL 10.6297
QED 0.239
Synth 3.564
Natural Product Likeliness 0.58
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.574
HIA 0.287
CACO-2 -6.258
MDCK 0.00527266
BBB 0.328
PPB 0.169545
VDSS 0.281
FU 0.690419
CYP1A2-inh 0.001
CYP1A2-sub 0.053
CYP2c19-inh 0.022
CYP2c19-sub 0.042
CYP2c9-inh 0.006
CYP2c9-sub 0.547
CYP2d6-inh 0.003
CYP2d6-sub 0.084
CYP3a4-inh 0.014
CYP3a4-sub 0.003
CL 1.57
T12 0.877
hERG 0.003
Ames 0.036
ROA 0.012
SkinSen 0.297
Carcinogencity 0.017
EI 0.983
Respiratory 0.05
NR-Aromatase 0.01
Antiviral No
Prediction 0.929468