Chemoinformaics analysis of 2-O-(BETA-L-ARABINOPYRANOSYL)-MYOINOSITOL


Molecular Weight 312.271 nRot 2
Heavy Atom Molecular Weight 292.111 nRig 12
Exact Molecular Weight 312.106 nRing 2
Solubility: LogS 0.022 nHRing 1
Solubility: LogP -3.281 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 39.7259
nHD 8 BPOL 23.5361
QED 0.245
Synth 4.154
Natural Product Likeliness 1.781
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.846
HIA 0.991
CACO-2 -5.72
MDCK 0.000380785
BBB 0.605
PPB 0.141152
VDSS 0.319
FU 0.614363
CYP1A2-inh 0.002
CYP1A2-sub 0.011
CYP2c19-inh 0.003
CYP2c19-sub 0.043
CYP2c9-inh 0
CYP2c9-sub 0.083
CYP2d6-inh 0
CYP2d6-sub 0.084
CYP3a4-inh 0.002
CYP3a4-sub 0.001
CL 1.211
T12 0.516
hERG 0.087
Ames 0.097
ROA 0.048
SkinSen 0.014
Carcinogencity 0.008
EI 0.008
Respiratory 0.026
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.771367