Chemoinformaics analysis of 5-(2-CYCLOHEXYLETHYL)-2-PYRIDINECARBOXYLIC ACID


Molecular Weight 233.311 nRot 4
Heavy Atom Molecular Weight 214.159 nRig 13
Exact Molecular Weight 233.142 nRing 2
Solubility: LogS -3.086 nHRing 1
Solubility: LogP 3.884 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 38.7531
nHD 1 BPOL 21.0689
QED 0.868
Synth 1.993
Natural Product Likeliness -0.083
NR-PPAR-gamma 0.911
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.728
MDCK 0.0000214
BBB 0.241
PPB 0.944134
VDSS 0.296
FU 0.0147388
CYP1A2-inh 0.207
CYP1A2-sub 0.146
CYP2c19-inh 0.129
CYP2c19-sub 0.061
CYP2c9-inh 0.403
CYP2c9-sub 0.53
CYP2d6-inh 0.037
CYP2d6-sub 0.107
CYP3a4-inh 0.036
CYP3a4-sub 0.046
CL 1.139
T12 0.431
hERG 0.176
Ames 0.003
ROA 0.56
SkinSen 0.25
Carcinogencity 0.072
EI 0.867
Respiratory 0.92
NR-Aromatase 0.039
Antiviral Yes
Prediction 0.725676