Chemoinformaics analysis of (4S,5S,6R)-6-METHYLOXANE-2,4,5-TRIOL


Molecular Weight 148.158 nRot 0
Heavy Atom Molecular Weight 136.062 nRig 6
Exact Molecular Weight 148.074 nRing 1
Solubility: LogS 0.314 nHRing 1
Solubility: LogP -1.372 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 21.2295
nHD 3 BPOL 13.7745
QED 0.405
Synth 3.924
Natural Product Likeliness 2.831
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.086
HIA 0.303
CACO-2 -5.175
MDCK 0.000758777
BBB 0.366
PPB 0.0803235
VDSS 1.477
FU 0.842416
CYP1A2-inh 0.01
CYP1A2-sub 0.171
CYP2c19-inh 0.017
CYP2c19-sub 0.76
CYP2c9-inh 0.002
CYP2c9-sub 0.295
CYP2d6-inh 0.003
CYP2d6-sub 0.222
CYP3a4-inh 0.006
CYP3a4-sub 0.073
CL 5.867
T12 0.727
hERG 0.018
Ames 0.434
ROA 0.173
SkinSen 0.208
Carcinogencity 0.034
EI 0.173
Respiratory 0.066
NR-Aromatase 0.003
Antiviral No
Prediction 0.964275