Chemoinformaics analysis of Pseudoisoeugenol 2-methylbutanoate


Molecular Weight 248.322 nRot 5
Heavy Atom Molecular Weight 228.162 nRig 8
Exact Molecular Weight 248.141 nRing 1
Solubility: LogS -4.784 nHRing 0
Solubility: LogP 3.682 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 40.7919
nHD 0 BPOL 24.4041
QED 0.589
Synth 2.678
Natural Product Likeliness 0.407
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.847
Pgp-sub 0.467
HIA 0.004
CACO-2 -4.724
MDCK 0.0000178
BBB 0.942
PPB 0.948526
VDSS 0.777
FU 0.0507937
CYP1A2-inh 0.985
CYP1A2-sub 0.949
CYP2c19-inh 0.962
CYP2c19-sub 0.844
CYP2c9-inh 0.761
CYP2c9-sub 0.934
CYP2d6-inh 0.647
CYP2d6-sub 0.909
CYP3a4-inh 0.774
CYP3a4-sub 0.443
CL 8.898
T12 0.273
hERG 0.015
Ames 0.025
ROA 0.037
SkinSen 0.935
Carcinogencity 0.241
EI 0.964
Respiratory 0.753
NR-Aromatase 0.06
Antiviral Yes
Prediction 0.770771