Chemoinformaics analysis of 1-ethynyl-Cyclohexanol


Molecular Weight 124.183 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 7
Exact Molecular Weight 124.089 nRing 1
Solubility: LogS -1.427 nHRing 0
Solubility: LogP 1.433 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 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 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 22.1635
nHD 1 BPOL 12.0385
QED 0.483
Synth 2.89
Natural Product Likeliness 0.517
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.334
MDCK 0.0000251
BBB 0.998
PPB 0.711629
VDSS 1.171
FU 0.0777365
CYP1A2-inh 0.473
CYP1A2-sub 0.888
CYP2c19-inh 0.578
CYP2c19-sub 0.848
CYP2c9-inh 0.134
CYP2c9-sub 0.885
CYP2d6-inh 0.175
CYP2d6-sub 0.429
CYP3a4-inh 0.025
CYP3a4-sub 0.14
CL 6.79
T12 0.51
hERG 0.015
Ames 0.064
ROA 0.456
SkinSen 0.124
Carcinogencity 0.871
EI 0.988
Respiratory 0.947
NR-Aromatase 0.024
Antiviral No
Prediction 0.950284