Chemoinformaics analysis of 3-Isobutylidene-3a,4-dihydrophthalide


Molecular Weight 190.242 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 12
Exact Molecular Weight 190.099 nRing 2
Solubility: LogS -4.156 nHRing 1
Solubility: LogP 3.337 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.9791
nHD 0 BPOL 16.6489
QED 0.594
Synth 4.151
Natural Product Likeliness 2.099
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.462
MDCK 0.0000228
BBB 0.983
PPB 0.8481
VDSS 0.529
FU 0.1195
CYP1A2-inh 0.535
CYP1A2-sub 0.271
CYP2c19-inh 0.341
CYP2c19-sub 0.877
CYP2c9-inh 0.442
CYP2c9-sub 0.77
CYP2d6-inh 0.015
CYP2d6-sub 0.515
CYP3a4-inh 0.276
CYP3a4-sub 0.334
CL 4.71
T12 0.378
hERG 0.035
Ames 0.686
ROA 0.732
SkinSen 0.95
Carcinogencity 0.902
EI 0.971
Respiratory 0.961
NR-Aromatase 0.006
Antiviral No
Prediction 0.634137