Chemoinformaics analysis of (1-Hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate


Molecular Weight 216.321 nRot 4
Heavy Atom Molecular Weight 192.129 nRig 21
Exact Molecular Weight 216.173 nRing 0
Solubility: LogS -4.385 nHRing 0
Solubility: LogP 2.384 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 38.449
nHD 1 BPOL 26.681
QED 0.867
Synth 3.578
Natural Product Likeliness 0.936
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.822
Pgp-sub 0.032
HIA 0.005
CACO-2 -4.854
MDCK 0.0000637
BBB 0.125
PPB 0.926605
VDSS 1.139
FU 0.0574745
CYP1A2-inh 0.032
CYP1A2-sub 0.941
CYP2c19-inh 0.225
CYP2c19-sub 0.899
CYP2c9-inh 0.296
CYP2c9-sub 0.801
CYP2d6-inh 0.242
CYP2d6-sub 0.916
CYP3a4-inh 0.602
CYP3a4-sub 0.709
CL 6.164
T12 0.293
hERG 0.218
Ames 0.274
ROA 0.202
SkinSen 0.602
Carcinogencity 0.25
EI 0.146
Respiratory 0.335
NR-Aromatase 0.791
Antiviral Yes
Prediction 0.725776