Chemoinformaics analysis of (1S,3R,4Sm5R)-1,3,4,5- Tetrahydroxycyclohexanecarboxylic acid


Molecular Weight 192.167 nRot 1
Heavy Atom Molecular Weight 180.071 nRig 7
Exact Molecular Weight 192.063 nRing 1
Solubility: LogS -0.397 nHRing 0
Solubility: LogP -1.94 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 24.5035
nHD 5 BPOL 12.9065
QED 0.318
Synth 3.598
Natural Product Likeliness 2.249
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.137
HIA 0.893
CACO-2 -6.115
MDCK 0.00684161
BBB 0.831
PPB 0.121355
VDSS 0.459
FU 0.725219
CYP1A2-inh 0.018
CYP1A2-sub 0.053
CYP2c19-inh 0.007
CYP2c19-sub 0.054
CYP2c9-inh 0.002
CYP2c9-sub 0.068
CYP2d6-inh 0.009
CYP2d6-sub 0.107
CYP3a4-inh 0.017
CYP3a4-sub 0.01
CL 1.556
T12 0.671
hERG 0.019
Ames 0.031
ROA 0.011
SkinSen 0.031
Carcinogencity 0.005
EI 0.282
Respiratory 0.019
NR-Aromatase 0.003
Antiviral No
Prediction 0.926131