Chemoinformaics analysis of ANGELICOIDENOL-2-O-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 332.393 nRot 3
Heavy Atom Molecular Weight 304.169 nRig 14
Exact Molecular Weight 332.184 nRing 3
Solubility: LogS -1.325 nHRing 1
Solubility: LogP -0.486 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 51.0042
nHD 5 BPOL 31.5618
QED 0.449
Synth 5.137
Natural Product Likeliness 2.675
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.084
HIA 0.888
CACO-2 -5.15
MDCK 0.000433811
BBB 0.378
PPB 0.247838
VDSS 0.622
FU 0.647304
CYP1A2-inh 0.003
CYP1A2-sub 0.078
CYP2c19-inh 0.004
CYP2c19-sub 0.752
CYP2c9-inh 0.001
CYP2c9-sub 0.314
CYP2d6-inh 0.001
CYP2d6-sub 0.184
CYP3a4-inh 0.005
CYP3a4-sub 0.044
CL 1.835
T12 0.318
hERG 0.022
Ames 0.206
ROA 0.168
SkinSen 0.034
Carcinogencity 0.047
EI 0.011
Respiratory 0.072
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.911027