Chemoinformaics analysis of Decanoate Decanoate


Molecular Weight 171.26 nRot 8
Heavy Atom Molecular Weight 152.108 nRig 15
Exact Molecular Weight 171.139 nRing 0
Solubility: LogS -3.431 nHRing 0
Solubility: LogP 6.437 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 30.9731
nHD 0 BPOL 20.7969
QED 0.226
Synth 4.053
Natural Product Likeliness 1.523
NR-PPAR-gamma 0.955
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.736
Pgp-sub 0.818
HIA 0.342
CACO-2 -4.796
MDCK 0.0000123
BBB 0.012
PPB 0.876211
VDSS 1.517
FU 0.0816151
CYP1A2-inh 0.192
CYP1A2-sub 0.746
CYP2c19-inh 0.555
CYP2c19-sub 0.153
CYP2c9-inh 0.861
CYP2c9-sub 0.897
CYP2d6-inh 0.344
CYP2d6-sub 0.156
CYP3a4-inh 0.165
CYP3a4-sub 0.129
CL 8.851
T12 0.194
hERG 0.011
Ames 0.038
ROA 0.104
SkinSen 0.238
Carcinogencity 0.271
EI 0.01
Respiratory 0.166
NR-Aromatase 0.84
Antiviral No
Prediction 0.948474