Chemoinformaics analysis of 9-hydroxydecanoic-acid


Molecular Weight 366.434 nRot 1
Heavy Atom Molecular Weight 338.21 nRig 1
Exact Molecular Weight 366.191 nRing 3
Solubility: LogS -7.639 nHRing 3
Solubility: LogP 12.683 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 56.3122
nHD 2 BPOL 35.5778
QED 0.108
Synth 1.717
Natural Product Likeliness 0.226
NR-PPAR-gamma 0.159
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -5.369
MDCK 0.00000269
BBB 0.002
PPB 1.00143
VDSS 4.112
FU 0.00656982
CYP1A2-inh 0.029
CYP1A2-sub 0.127
CYP2c19-inh 0.098
CYP2c19-sub 0.049
CYP2c9-inh 0.015
CYP2c9-sub 0.985
CYP2d6-inh 0.035
CYP2d6-sub 0.026
CYP3a4-inh 0.129
CYP3a4-sub 0.011
CL 4.179
T12 0.016
hERG 0.673
Ames 0.006
ROA 0.007
SkinSen 0.977
Carcinogencity 0.016
EI 0.91
Respiratory 0.538
NR-Aromatase 0.052
Antiviral Yes
Prediction 0.742863