Chemoinformaics analysis of 1,2,3,4,5-Cyclohexanepentol


Molecular Weight 164.157 nRot 0
Heavy Atom Molecular Weight 152.061 nRig 6
Exact Molecular Weight 164.068 nRing 1
Solubility: LogS -0.08 nHRing 0
Solubility: LogP -2.364 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 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 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 22.0315
nHD 5 BPOL 12.0385
QED 0.266
Synth 3.566
Natural Product Likeliness 1.517
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.117
HIA 0.919
CACO-2 -5.224
MDCK 0.00151478
BBB 0.773
PPB 0.106827
VDSS 1.13
FU 0.741596
CYP1A2-inh 0.016
CYP1A2-sub 0.039
CYP2c19-inh 0.009
CYP2c19-sub 0.06
CYP2c9-inh 0.001
CYP2c9-sub 0.267
CYP2d6-inh 0.001
CYP2d6-sub 0.12
CYP3a4-inh 0.003
CYP3a4-sub 0.009
CL 1.735
T12 0.576
hERG 0.055
Ames 0.071
ROA 0.041
SkinSen 0.06
Carcinogencity 0.013
EI 0.084
Respiratory 0.051
NR-Aromatase 0.003
Antiviral No
Prediction 0.905637