Chemoinformaics analysis of METHYL METHANESULFONATE


Molecular Weight 110.134 nRot 1
Heavy Atom Molecular Weight 104.086 nRig 2
Exact Molecular Weight 110.004 nRing 0
Solubility: LogS -0.206 nHRing 0
Solubility: LogP -0.502 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 12.6468
nHD 0 BPOL 14.4112
QED 0.431
Synth 2.368
Natural Product Likeliness -0.52
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.471
MDCK 0.0000214
BBB 0.991
PPB 0.0904754
VDSS 0.574
FU 0.851505
CYP1A2-inh 0.032
CYP1A2-sub 0.912
CYP2c19-inh 0.013
CYP2c19-sub 0.751
CYP2c9-inh 0.003
CYP2c9-sub 0.067
CYP2d6-inh 0.002
CYP2d6-sub 0.159
CYP3a4-inh 0.004
CYP3a4-sub 0.448
CL 1.932
T12 0.643
hERG 0.011
Ames 0.968
ROA 0.978
SkinSen 0.919
Carcinogencity 0.689
EI 0.994
Respiratory 0.801
NR-Aromatase 0.003
Antiviral No
Prediction 0.988