Chemoinformaics analysis of Austrobailignan-7


Molecular Weight 342.391 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 21
Exact Molecular Weight 342.147 nRing 4
Solubility: LogS -5.26 nHRing 2
Solubility: LogP 4.38 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 52.0794
nHD 1 BPOL 29.0146
QED 0.905
Synth 3.487
Natural Product Likeliness 1.091
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.729
MDCK 0.0000515
BBB 0.132
PPB 0.966112
VDSS 1.61
FU 0.0204805
CYP1A2-inh 0.721
CYP1A2-sub 0.824
CYP2c19-inh 0.966
CYP2c19-sub 0.465
CYP2c9-inh 0.906
CYP2c9-sub 0.903
CYP2d6-inh 0.942
CYP2d6-sub 0.911
CYP3a4-inh 0.961
CYP3a4-sub 0.538
CL 17.937
T12 0.164
hERG 0.112
Ames 0.43
ROA 0.076
SkinSen 0.79
Carcinogencity 0.831
EI 0.825
Respiratory 0.906
NR-Aromatase 0.329
Antiviral Yes
Prediction 0.520756