Chemoinformaics analysis of TRIHYDROXYSTEARIC-ACID


Molecular Weight 332.481 nRot 17
Heavy Atom Molecular Weight 296.193 nRig 1
Exact Molecular Weight 332.256 nRing 0
Solubility: LogS -3.718 nHRing 0
Solubility: LogP 5.741 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 58.0745
nHD 4 BPOL 36.9835
QED 0.239
Synth 2.187
Natural Product Likeliness 0.419
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.002
HIA 0.015
CACO-2 -5.393
MDCK 0.0000366
BBB 0.594
PPB 0.982411
VDSS 0.608
FU 0.0122581
CYP1A2-inh 0.016
CYP1A2-sub 0.109
CYP2c19-inh 0.043
CYP2c19-sub 0.067
CYP2c9-inh 0.165
CYP2c9-sub 0.963
CYP2d6-inh 0.005
CYP2d6-sub 0.034
CYP3a4-inh 0.012
CYP3a4-sub 0.013
CL 9.442
T12 0.67
hERG 0.031
Ames 0.002
ROA 0.016
SkinSen 0.896
Carcinogencity 0.044
EI 0.967
Respiratory 0.703
NR-Aromatase 0.467
Antiviral Yes
Prediction 0.782716