Chemoinformaics analysis of CAPRYLIC-ACID-METHYL-ESTER


Molecular Weight 290.363 nRot 8
Heavy Atom Molecular Weight 268.187 nRig 12
Exact Molecular Weight 290.163 nRing 2
Solubility: LogS -3.579 nHRing 1
Solubility: LogP 3.475 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 45.9954
nHD 1 BPOL 27.8226
QED 0.6
Synth 2.011
Natural Product Likeliness -0.746
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.056
Pgp-sub 0.701
HIA 0.004
CACO-2 -4.634
MDCK 0.0000234
BBB 0.825
PPB 0.813107
VDSS 0.894
FU 0.104083
CYP1A2-inh 0.887
CYP1A2-sub 0.875
CYP2c19-inh 0.903
CYP2c19-sub 0.063
CYP2c9-inh 0.72
CYP2c9-sub 0.117
CYP2d6-inh 0.471
CYP2d6-sub 0.117
CYP3a4-inh 0.65
CYP3a4-sub 0.226
CL 8.538
T12 0.863
hERG 0.034
Ames 0.138
ROA 0.025
SkinSen 0.259
Carcinogencity 0.762
EI 0.053
Respiratory 0.344
NR-Aromatase 0.064
Antiviral Yes
Prediction 0.655692