Chemoinformaics analysis of MESOINOSITOL-HEXAPHOSPHORIC-ACID-ESTER


Molecular Weight 118.044 nRot 2
Heavy Atom Molecular Weight 116.028 nRig 3
Exact Molecular Weight 117.99 nRing 0
Solubility: LogS 0.057 nHRing 0
Solubility: LogP -0.996 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 10 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 2 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 10.3536
nHD 2 BPOL 4.61041
QED 0.348
Synth 2.404
Natural Product Likeliness 0.324
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.532
CACO-2 -5.745
MDCK 0.000488211
BBB 0.1
PPB 0.286243
VDSS 0.269
FU 0.504407
CYP1A2-inh 0.018
CYP1A2-sub 0.048
CYP2c19-inh 0.035
CYP2c19-sub 0.039
CYP2c9-inh 0.022
CYP2c9-sub 0.195
CYP2d6-inh 0.018
CYP2d6-sub 0.121
CYP3a4-inh 0.013
CYP3a4-sub 0.026
CL 2.133
T12 0.862
hERG 0.03
Ames 0.032
ROA 0.024
SkinSen 0.656
Carcinogencity 0.009
EI 0.993
Respiratory 0.165
NR-Aromatase 0.005
Antiviral No
Prediction 0.915667