Chemoinformaics analysis of 2-PROPENOIC ACID, 3-PHENYL-, 5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER


Molecular Weight 286.415 nRot 4
Heavy Atom Molecular Weight 260.207 nRig 14
Exact Molecular Weight 286.193 nRing 2
Solubility: LogS -5.779 nHRing 0
Solubility: LogP 5.209 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 50.6706
nHD 0 BPOL 28.6874
QED 0.592
Synth 3.091
Natural Product Likeliness 0.999
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.827
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.611
MDCK 0.0000211
BBB 0.323
PPB 0.979311
VDSS 1.564
FU 0.0149872
CYP1A2-inh 0.259
CYP1A2-sub 0.36
CYP2c19-inh 0.548
CYP2c19-sub 0.729
CYP2c9-inh 0.483
CYP2c9-sub 0.869
CYP2d6-inh 0.019
CYP2d6-sub 0.133
CYP3a4-inh 0.379
CYP3a4-sub 0.539
CL 9.766
T12 0.153
hERG 0.306
Ames 0.046
ROA 0.028
SkinSen 0.953
Carcinogencity 0.123
EI 0.198
Respiratory 0.707
NR-Aromatase 0.013
Antiviral No
Prediction 0.569943