Chemoinformaics analysis of (E)-2-Methyl-2-butenyl angelate


Molecular Weight 168.236 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 3
Exact Molecular Weight 168.115 nRing 0
Solubility: LogS -2.129 nHRing 0
Solubility: LogP 2.482 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 0 BPOL 18.6553
QED 0.367
Synth 2.911
Natural Product Likeliness 1.759
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.355
MDCK 0.0000265
BBB 0.883
PPB 0.856396
VDSS 1.363
FU 0.270265
CYP1A2-inh 0.932
CYP1A2-sub 0.793
CYP2c19-inh 0.803
CYP2c19-sub 0.742
CYP2c9-inh 0.313
CYP2c9-sub 0.157
CYP2d6-inh 0.485
CYP2d6-sub 0.171
CYP3a4-inh 0.088
CYP3a4-sub 0.266
CL 10.883
T12 0.836
hERG 0.011
Ames 0.03
ROA 0.015
SkinSen 0.929
Carcinogencity 0.043
EI 0.992
Respiratory 0.499
NR-Aromatase 0.013
Antiviral No
Prediction 0.937105