Chemoinformaics analysis of CAPROIC ACID METHYL ESTER


Molecular Weight 130.187 nRot 4
Heavy Atom Molecular Weight 116.075 nRig 1
Exact Molecular Weight 130.099 nRing 0
Solubility: LogS -2.035 nHRing 0
Solubility: LogP 2.371 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 22.6291
nHD 0 BPOL 16.6489
QED 0.428
Synth 1.51
Natural Product Likeliness 0.417
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0.019
HIA 0.003
CACO-2 -4.321
MDCK 0.0000303
BBB 0.997
PPB 0.536705
VDSS 0.78
FU 0.563811
CYP1A2-inh 0.928
CYP1A2-sub 0.767
CYP2c19-inh 0.426
CYP2c19-sub 0.823
CYP2c9-inh 0.135
CYP2c9-sub 0.787
CYP2d6-inh 0.015
CYP2d6-sub 0.223
CYP3a4-inh 0.033
CYP3a4-sub 0.206
CL 9.673
T12 0.85
hERG 0.029
Ames 0.012
ROA 0.061
SkinSen 0.646
Carcinogencity 0.253
EI 0.978
Respiratory 0.203
NR-Aromatase 0.012
Antiviral No
Prediction 0.951564