Chemoinformaics analysis of 9,10-EPOXYSTEARIC ACID


Molecular Weight 298.467 nRot 15
Heavy Atom Molecular Weight 264.195 nRig 4
Exact Molecular Weight 298.251 nRing 1
Solubility: LogS -4.73 nHRing 1
Solubility: LogP 6.142 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 55.137
nHD 1 BPOL 36.713
QED 0.329
Synth 2.875
Natural Product Likeliness 0.896
NR-PPAR-gamma 0.985
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.269
Pgp-sub 0
HIA 0.007
CACO-2 -5.03
MDCK 0.0000305
BBB 0.05
PPB 0.985716
VDSS 0.5
FU 0.0105158
CYP1A2-inh 0.046
CYP1A2-sub 0.325
CYP2c19-inh 0.1
CYP2c19-sub 0.432
CYP2c9-inh 0.145
CYP2c9-sub 0.979
CYP2d6-inh 0.008
CYP2d6-sub 0.095
CYP3a4-inh 0.021
CYP3a4-sub 0.024
CL 2.959
T12 0.584
hERG 0.026
Ames 0.025
ROA 0.036
SkinSen 0.932
Carcinogencity 0.095
EI 0.876
Respiratory 0.921
NR-Aromatase 0.797
Antiviral Yes
Prediction 0.569322