Chemoinformaics analysis of METHYL-BETA-HYDROXYBUTYRATE


Molecular Weight 118.132 nRot 2
Heavy Atom Molecular Weight 108.052 nRig 1
Exact Molecular Weight 118.063 nRing 0
Solubility: LogS 0.656 nHRing 0
Solubility: LogP -0.166 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 17.4239
nHD 1 BPOL 12.6361
QED 0.516
Synth 2.538
Natural Product Likeliness 1.196
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.026
HIA 0.013
CACO-2 -4.484
MDCK 0.000745331
BBB 0.837
PPB 0.10308
VDSS 0.678
FU 0.856006
CYP1A2-inh 0.055
CYP1A2-sub 0.408
CYP2c19-inh 0.038
CYP2c19-sub 0.839
CYP2c9-inh 0.006
CYP2c9-sub 0.379
CYP2d6-inh 0.006
CYP2d6-sub 0.336
CYP3a4-inh 0.006
CYP3a4-sub 0.293
CL 7.451
T12 0.866
hERG 0.012
Ames 0.073
ROA 0.017
SkinSen 0.15
Carcinogencity 0.1
EI 0.982
Respiratory 0.032
NR-Aromatase 0.004
Antiviral No
Prediction 0.966077