Chemoinformaics analysis of Methyl 2-hydroxy-3-methylpentanoate


Molecular Weight 146.186 nRot 3
Heavy Atom Molecular Weight 132.074 nRig 18
Exact Molecular Weight 146.094 nRing 0
Solubility: LogS -2.467 nHRing 0
Solubility: LogP 3.624 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 23.4311
nHD 1 BPOL 16.6489
QED 0.587
Synth 3.471
Natural Product Likeliness 0.356
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.814
Pgp-sub 0.039
HIA 0.129
CACO-2 -4.957
MDCK 0.00000537
BBB 0.737
PPB 0.553566
VDSS 1.379
FU 0.595144
CYP1A2-inh 0.004
CYP1A2-sub 0.543
CYP2c19-inh 0.016
CYP2c19-sub 0.99
CYP2c9-inh 0
CYP2c9-sub 0.02
CYP2d6-inh 0.174
CYP2d6-sub 0.919
CYP3a4-inh 0.002
CYP3a4-sub 0.625
CL 6.906
T12 0.158
hERG 0.346
Ames 0.006
ROA 0.224
SkinSen 0.958
Carcinogencity 0.071
EI 0.043
Respiratory 0.929
NR-Aromatase 0.013
Antiviral No
Prediction 0.952256