Chemoinformaics analysis of Phlogantholide-A


Molecular Weight 334.456 nRot 4
Heavy Atom Molecular Weight 304.216 nRig 17
Exact Molecular Weight 334.214 nRing 3
Solubility: LogS -3.884 nHRing 1
Solubility: LogP 2.724 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 56.6118
nHD 2 BPOL 32.7002
QED 0.735
Synth 4.669
Natural Product Likeliness 2.698
NR-PPAR-gamma 0.077
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.01
HIA 0.021
CACO-2 -5.166
MDCK 0.00000753
BBB 0.596
PPB 0.927193
VDSS 1.699
FU 0.0642193
CYP1A2-inh 0.035
CYP1A2-sub 0.278
CYP2c19-inh 0.023
CYP2c19-sub 0.421
CYP2c9-inh 0.217
CYP2c9-sub 0.153
CYP2d6-inh 0.013
CYP2d6-sub 0.478
CYP3a4-inh 0.178
CYP3a4-sub 0.222
CL 16.386
T12 0.472
hERG 0.007
Ames 0.02
ROA 0.729
SkinSen 0.104
Carcinogencity 0.265
EI 0.011
Respiratory 0.811
NR-Aromatase 0.114
Antiviral Yes
Prediction 0.735844