Chemoinformaics analysis of Hexadecyl 2-methylpropanoate


Molecular Weight 312.538 nRot 16
Heavy Atom Molecular Weight 272.218 nRig 1
Exact Molecular Weight 312.303 nRing 0
Solubility: LogS -7.024 nHRing 0
Solubility: LogP 8.27 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 61.6757
nHD 0 BPOL 42.7323
QED 0.235
Synth 1.946
Natural Product Likeliness 0.258
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.001
CACO-2 -4.851
MDCK 0.0000133
BBB 0.129
PPB 0.976734
VDSS 2.128
FU 0.0178298
CYP1A2-inh 0.175
CYP1A2-sub 0.191
CYP2c19-inh 0.38
CYP2c19-sub 0.072
CYP2c9-inh 0.14
CYP2c9-sub 0.922
CYP2d6-inh 0.214
CYP2d6-sub 0.055
CYP3a4-inh 0.29
CYP3a4-sub 0.084
CL 4.208
T12 0.091
hERG 0.299
Ames 0.004
ROA 0.033
SkinSen 0.946
Carcinogencity 0.049
EI 0.981
Respiratory 0.756
NR-Aromatase 0.116
Antiviral Yes
Prediction 0.549536