Chemoinformaics analysis of (2R,3S,4R,5R)-2,3,4,5,6-PENTAHYDROXYHEXANOIC ACID


Molecular Weight 196.155 nRot 5
Heavy Atom Molecular Weight 184.059 nRig 11
Exact Molecular Weight 196.058 nRing 0
Solubility: LogS -4.553 nHRing 0
Solubility: LogP 4.546 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 6 APOL 23.6355
nHD 6 BPOL 12.9065
QED 0.669
Synth 4.262
Natural Product Likeliness 3.06
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.4
MDCK 0.0000159
BBB 0.912
PPB 0.964392
VDSS 2.023
FU 0.0348431
CYP1A2-inh 0.265
CYP1A2-sub 0.412
CYP2c19-inh 0.147
CYP2c19-sub 0.917
CYP2c9-inh 0.326
CYP2c9-sub 0.566
CYP2d6-inh 0.016
CYP2d6-sub 0.335
CYP3a4-inh 0.189
CYP3a4-sub 0.458
CL 14.707
T12 0.072
hERG 0.025
Ames 0.032
ROA 0.149
SkinSen 0.056
Carcinogencity 0.077
EI 0.068
Respiratory 0.19
NR-Aromatase 0.006
Antiviral No
Prediction 0.873031