Chemoinformaics analysis of ACETIC-ACID-HEXYL-ESTER


Molecular Weight 292.375 nRot 3
Heavy Atom Molecular Weight 268.183 nRig 13
Exact Molecular Weight 292.167 nRing 2
Solubility: LogS -3.029 nHRing 0
Solubility: LogP 2.924 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 47.601
nHD 1 BPOL 27.549
QED 0.81
Synth 4.426
Natural Product Likeliness 2.074
NR-PPAR-gamma 0.499
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.099
CACO-2 -4.692
MDCK 0.0000182
BBB 0.874
PPB 0.893242
VDSS 0.502
FU 0.0983118
CYP1A2-inh 0.044
CYP1A2-sub 0.06
CYP2c19-inh 0.027
CYP2c19-sub 0.61
CYP2c9-inh 0.04
CYP2c9-sub 0.388
CYP2d6-inh 0.046
CYP2d6-sub 0.129
CYP3a4-inh 0.035
CYP3a4-sub 0.362
CL 2.723
T12 0.883
hERG 0.014
Ames 0.003
ROA 0.131
SkinSen 0.925
Carcinogencity 0.501
EI 0.116
Respiratory 0.449
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.707986