Chemoinformaics analysis of TETRAHYDROXYSTEARIC-ACID


Molecular Weight 348.48 nRot 16
Heavy Atom Molecular Weight 312.192 nRig 1
Exact Molecular Weight 348.251 nRing 0
Solubility: LogS -3.831 nHRing 0
Solubility: LogP 5.171 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 6 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 6 No. of Arom Bond 0
nHA 5 APOL 58.8765
nHD 5 BPOL 36.9835
QED 0.216
Synth 2.597
Natural Product Likeliness 0.422
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.278
CACO-2 -5.382
MDCK 0.0000463
BBB 0.933
PPB 0.975937
VDSS 0.635
FU 0.0192626
CYP1A2-inh 0.083
CYP1A2-sub 0.108
CYP2c19-inh 0.034
CYP2c19-sub 0.315
CYP2c9-inh 0.168
CYP2c9-sub 0.055
CYP2d6-inh 0.031
CYP2d6-sub 0.032
CYP3a4-inh 0.026
CYP3a4-sub 0.046
CL 1.409
T12 0.307
hERG 0.01
Ames 0.002
ROA 0.012
SkinSen 0.31
Carcinogencity 0.017
EI 0.922
Respiratory 0.407
NR-Aromatase 0.098
Antiviral Yes
Prediction 0.750518