Chemoinformaics analysis of ? phenylethylbutanoate


Molecular Weight 192.258 nRot 4
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 192.115 nRing 1
Solubility: LogS -2.876 nHRing 0
Solubility: LogP 3.209 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 32.3127
nHD 0 BPOL 18.6553
QED 0.685
Synth 2.144
Natural Product Likeliness -0.368
NR-PPAR-gamma 0.043
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.358
MDCK 0.0000195
BBB 0.487
PPB 0.931486
VDSS 0.807
FU 0.0654939
CYP1A2-inh 0.907
CYP1A2-sub 0.407
CYP2c19-inh 0.849
CYP2c19-sub 0.459
CYP2c9-inh 0.587
CYP2c9-sub 0.829
CYP2d6-inh 0.008
CYP2d6-sub 0.184
CYP3a4-inh 0.07
CYP3a4-sub 0.362
CL 8.263
T12 0.754
hERG 0.025
Ames 0.049
ROA 0.174
SkinSen 0.659
Carcinogencity 0.371
EI 0.924
Respiratory 0.042
NR-Aromatase 0.033
Antiviral No
Prediction 0.667128