Chemoinformaics analysis of Dimethyl carbonate


Molecular Weight 90.078 nRot 0
Heavy Atom Molecular Weight 84.03 nRig 1
Exact Molecular Weight 90.0317 nRing 0
Solubility: LogS 0.609 nHRing 0
Solubility: LogP -0.068 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 3 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 3 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 11.4168
nHD 0 BPOL 10.3592
QED 0.404
Synth 2.26
Natural Product Likeliness 0.175
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.343
MDCK 0.000197691
BBB 0.964
PPB 0.115848
VDSS 0.807
FU 0.835608
CYP1A2-inh 0.363
CYP1A2-sub 0.872
CYP2c19-inh 0.075
CYP2c19-sub 0.865
CYP2c9-inh 0.007
CYP2c9-sub 0.128
CYP2d6-inh 0.015
CYP2d6-sub 0.552
CYP3a4-inh 0.013
CYP3a4-sub 0.304
CL 9.226
T12 0.859
hERG 0.008
Ames 0.048
ROA 0.242
SkinSen 0.331
Carcinogencity 0.024
EI 0.797
Respiratory 0.309
NR-Aromatase 0.007
Antiviral No
Prediction 0.977667