Chemoinformaics analysis of E-BUTYLIDENEPHTHALIDE


Molecular Weight 188.226 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 12
Exact Molecular Weight 188.084 nRing 2
Solubility: LogS -3.333 nHRing 1
Solubility: LogP 3.273 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
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 12 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 29.6455
nHD 0 BPOL 14.6425
QED 0.667
Synth 2.45
Natural Product Likeliness 1.471
NR-PPAR-gamma 0.073
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.744
Pgp-sub 0.011
HIA 0.003
CACO-2 -4.588
MDCK 0.0000308
BBB 0.169
PPB 0.940088
VDSS 1.066
FU 0.036508
CYP1A2-inh 0.968
CYP1A2-sub 0.335
CYP2c19-inh 0.856
CYP2c19-sub 0.068
CYP2c9-inh 0.545
CYP2c9-sub 0.828
CYP2d6-inh 0.026
CYP2d6-sub 0.237
CYP3a4-inh 0.061
CYP3a4-sub 0.133
CL 8.316
T12 0.695
hERG 0.033
Ames 0.009
ROA 0.09
SkinSen 0.932
Carcinogencity 0.127
EI 0.987
Respiratory 0.445
NR-Aromatase 0.009
Antiviral No
Prediction 0.629457