Chemoinformaics analysis of Phlogacanthollides B


Molecular Weight 332.44 nRot 1
Heavy Atom Molecular Weight 304.216 nRig 21
Exact Molecular Weight 332.199 nRing 4
Solubility: LogS -4.511 nHRing 1
Solubility: LogP 3.321 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 52 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 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 55.2782
nHD 2 BPOL 30.6938
QED 0.819
Synth 4.622
Natural Product Likeliness 2.381
NR-PPAR-gamma 0.076
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.093
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.692
MDCK 0.0000205
BBB 0.193
PPB 0.977232
VDSS 1.495
FU 0.0343343
CYP1A2-inh 0.247
CYP1A2-sub 0.774
CYP2c19-inh 0.04
CYP2c19-sub 0.791
CYP2c9-inh 0.265
CYP2c9-sub 0.243
CYP2d6-inh 0.043
CYP2d6-sub 0.588
CYP3a4-inh 0.289
CYP3a4-sub 0.306
CL 16.066
T12 0.171
hERG 0.005
Ames 0.034
ROA 0.753
SkinSen 0.241
Carcinogencity 0.195
EI 0.016
Respiratory 0.975
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.582585