Chemoinformaics analysis of (2R,3S)-glycosmisic acid


Molecular Weight 372.373 nRot 6
Heavy Atom Molecular Weight 352.213 nRig 18
Exact Molecular Weight 372.121 nRing 3
Solubility: LogS -3.539 nHRing 1
Solubility: LogP 2.343 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 6 APOL 52.3499
nHD 3 BPOL 26.1401
QED 0.67
Synth 3.324
Natural Product Likeliness 1.684
NR-PPAR-gamma 0.886
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.01
HIA 0.052
CACO-2 -5.14
MDCK 0.00000977
BBB 0.094
PPB 0.960935
VDSS 0.434
FU 0.0420436
CYP1A2-inh 0.033
CYP1A2-sub 0.577
CYP2c19-inh 0.021
CYP2c19-sub 0.198
CYP2c9-inh 0.123
CYP2c9-sub 0.447
CYP2d6-inh 0.014
CYP2d6-sub 0.203
CYP3a4-inh 0.042
CYP3a4-sub 0.619
CL 4.197
T12 0.768
hERG 0.078
Ames 0.064
ROA 0.284
SkinSen 0.898
Carcinogencity 0.269
EI 0.013
Respiratory 0.306
NR-Aromatase 0.193
Antiviral Yes
Prediction 0.792325