Chemoinformaics analysis of Propanoic acid, 2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl ester


Molecular Weight 216.321 nRot 4
Heavy Atom Molecular Weight 192.129 nRig 1
Exact Molecular Weight 216.173 nRing 0
Solubility: LogS -1.245 nHRing 0
Solubility: LogP 1.875 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 0.567
Synth 1.436
Natural Product Likeliness 0.734
NR-PPAR-gamma 0.639
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.721
MDCK 0.0000343
BBB 0.878
PPB 0.711412
VDSS 0.245
FU 0.372132
CYP1A2-inh 0.042
CYP1A2-sub 0.425
CYP2c19-inh 0.024
CYP2c19-sub 0.408
CYP2c9-inh 0.012
CYP2c9-sub 0.948
CYP2d6-inh 0.012
CYP2d6-sub 0.221
CYP3a4-inh 0.007
CYP3a4-sub 0.046
CL 5.645
T12 0.798
hERG 0.012
Ames 0.008
ROA 0.13
SkinSen 0.208
Carcinogencity 0.213
EI 0.991
Respiratory 0.11
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.723776