Chemoinformaics analysis of 1D-4-O-methyl-myo-inositol


Molecular Weight 194.183 nRot 1
Heavy Atom Molecular Weight 180.071 nRig 6
Exact Molecular Weight 194.079 nRing 1
Solubility: LogS -0.195 nHRing 0
Solubility: LogP -2.423 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 25.8371
nHD 5 BPOL 15.7809
QED 0.301
Synth 3.442
Natural Product Likeliness 1.562
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.473
HIA 0.946
CACO-2 -5.252
MDCK 0.000823471
BBB 0.741
PPB 0.126877
VDSS 0.9
FU 0.724448
CYP1A2-inh 0.009
CYP1A2-sub 0.039
CYP2c19-inh 0.004
CYP2c19-sub 0.054
CYP2c9-inh 0.001
CYP2c9-sub 0.07
CYP2d6-inh 0.001
CYP2d6-sub 0.117
CYP3a4-inh 0.003
CYP3a4-sub 0.01
CL 1.301
T12 0.498
hERG 0.076
Ames 0.068
ROA 0.036
SkinSen 0.034
Carcinogencity 0.01
EI 0.025
Respiratory 0.03
NR-Aromatase 0.003
Antiviral No
Prediction 0.891654