Chemoinformaics analysis of 5-Amino-3-methyl-phthalide


Molecular Weight 163.176 nRot 0
Heavy Atom Molecular Weight 154.104 nRig 10
Exact Molecular Weight 163.063 nRing 2
Solubility: LogS -2.71 nHRing 1
Solubility: LogP 1.459 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 23.7351
nHD 1 BPOL 11.0629
QED 0.584
Synth 2.783
Natural Product Likeliness 0.037
NR-PPAR-gamma 0.33
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.947
HIA 0.004
CACO-2 -4.622
MDCK 0.0000172
BBB 0.122
PPB 0.879
VDSS 0.799
FU 0.2466
CYP1A2-inh 0.816
CYP1A2-sub 0.616
CYP2c19-inh 0.087
CYP2c19-sub 0.273
CYP2c9-inh 0.173
CYP2c9-sub 0.461
CYP2d6-inh 0.055
CYP2d6-sub 0.594
CYP3a4-inh 0.073
CYP3a4-sub 0.18
CL 13.373
T12 0.508
hERG 0.004
Ames 0.521
ROA 0.641
SkinSen 0.722
Carcinogencity 0.9
EI 0.764
Respiratory 0.876
NR-Aromatase 0.829
Antiviral No
Prediction 0.873141