Chemoinformaics analysis of METHYL 3-HYDROXYBUTANOATE


Molecular Weight 118.132 nRot 2
Heavy Atom Molecular Weight 108.052 nRig 7
Exact Molecular Weight 118.063 nRing 0
Solubility: LogS -1.579 nHRing 0
Solubility: LogP 1.846 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 0.614
Synth 1.519
Natural Product Likeliness 0.099
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.417
MDCK 0.0000221
BBB 0.601
PPB 0.78038
VDSS 0.818
FU 0.163953
CYP1A2-inh 0.95
CYP1A2-sub 0.735
CYP2c19-inh 0.474
CYP2c19-sub 0.135
CYP2c9-inh 0.132
CYP2c9-sub 0.888
CYP2d6-inh 0.278
CYP2d6-sub 0.606
CYP3a4-inh 0.116
CYP3a4-sub 0.197
CL 13.577
T12 0.91
hERG 0.05
Ames 0.012
ROA 0.027
SkinSen 0.368
Carcinogencity 0.039
EI 0.989
Respiratory 0.112
NR-Aromatase 0.009
Antiviral No
Prediction 0.966077