Chemoinformaics analysis of (-)-ALPHA-HYDROXYCITRIC-ACID


Molecular Weight 208.122 nRot 6
Heavy Atom Molecular Weight 200.058 nRig 3
Exact Molecular Weight 208.022 nRing 0
Solubility: LogS -0.101 nHRing 0
Solubility: LogP -0.967 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 4 BPOL 10.6297
QED 0.33
Synth 2.984
Natural Product Likeliness 1.146
NR-PPAR-gamma 0.414
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.019
HIA 0.764
CACO-2 -6.049
MDCK 0.0028169
BBB 0.083
PPB 0.118631
VDSS 0.305
FU 0.741877
CYP1A2-inh 0.005
CYP1A2-sub 0.029
CYP2c19-inh 0.024
CYP2c19-sub 0.034
CYP2c9-inh 0.018
CYP2c9-sub 0.26
CYP2d6-inh 0.008
CYP2d6-sub 0.083
CYP3a4-inh 0.025
CYP3a4-sub 0.002
CL 1.371
T12 0.78
hERG 0.001
Ames 0.969
ROA 0.003
SkinSen 0.433
Carcinogencity 0.057
EI 0.972
Respiratory 0.158
NR-Aromatase 0.005
Antiviral No
Prediction 0.929935