Chemoinformaics analysis of 3,4-DIHYDROXY-3,4-DIHYDRO-2H-PYRAN-2,6-DICARBOXYLIC ACID


Molecular Weight 204.134 nRot 2
Heavy Atom Molecular Weight 196.07 nRig 8
Exact Molecular Weight 204.027 nRing 1
Solubility: LogS -3.628 nHRing 1
Solubility: LogP 2.895 No. of Aliphatic Rings 1
Acid Count 2 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 14 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 5 APOL 22.6383
nHD 4 BPOL 11.4977
QED 0.624
Synth 4.362
Natural Product Likeliness 2.334
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.256
MDCK 0.0000232
BBB 0.984
PPB 0.494634
VDSS 1.037
FU 0.40909
CYP1A2-inh 0.13
CYP1A2-sub 0.124
CYP2c19-inh 0.057
CYP2c19-sub 0.441
CYP2c9-inh 0.088
CYP2c9-sub 0.747
CYP2d6-inh 0.004
CYP2d6-sub 0.393
CYP3a4-inh 0.025
CYP3a4-sub 0.208
CL 11.459
T12 0.282
hERG 0.003
Ames 0.005
ROA 0.018
SkinSen 0.074
Carcinogencity 0.27
EI 0.932
Respiratory 0.789
NR-Aromatase 0.009
Antiviral No
Prediction 0.930296