Chemoinformaics analysis of 3-BENZYLIDENEPHTHALIDE


Molecular Weight 222.243 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 18
Exact Molecular Weight 222.068 nRing 3
Solubility: LogS -3.915 nHRing 1
Solubility: LogP 3.29 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 33.3219
nHD 0 BPOL 12.6361
QED 0.691
Synth 1.971
Natural Product Likeliness 0.281
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.509
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.718
MDCK 0.0000271
BBB 0.2
PPB 0.976698
VDSS 0.729
FU 0.0182765
CYP1A2-inh 0.977
CYP1A2-sub 0.126
CYP2c19-inh 0.858
CYP2c19-sub 0.065
CYP2c9-inh 0.599
CYP2c9-sub 0.703
CYP2d6-inh 0.014
CYP2d6-sub 0.146
CYP3a4-inh 0.052
CYP3a4-sub 0.139
CL 7.419
T12 0.601
hERG 0.025
Ames 0.053
ROA 0.026
SkinSen 0.945
Carcinogencity 0.153
EI 0.981
Respiratory 0.484
NR-Aromatase 0.012
Antiviral No
Prediction 0.688051