Chemoinformaics analysis of 3-isobutylidene-phthalide


Molecular Weight 188.226 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 11
Exact Molecular Weight 188.084 nRing 2
Solubility: LogS -3.709 nHRing 1
Solubility: LogP 3.988 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 0.781
Synth 2.566
Natural Product Likeliness 0.721
NR-PPAR-gamma 0.934
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.036
HIA 0.005
CACO-2 -4.662
MDCK 0.0000253
BBB 0.203
PPB 0.982986
VDSS 1.035
FU 0.0217157
CYP1A2-inh 0.946
CYP1A2-sub 0.834
CYP2c19-inh 0.153
CYP2c19-sub 0.666
CYP2c9-inh 0.19
CYP2c9-sub 0.905
CYP2d6-inh 0.258
CYP2d6-sub 0.901
CYP3a4-inh 0.067
CYP3a4-sub 0.172
CL 8.631
T12 0.65
hERG 0.017
Ames 0.176
ROA 0.569
SkinSen 0.921
Carcinogencity 0.843
EI 0.951
Respiratory 0.9
NR-Aromatase 0.182
Antiviral No
Prediction 0.630475