Chemoinformaics analysis of Glaucarubol-15-isovalerate


Molecular Weight 480.554 nRot 3
Heavy Atom Molecular Weight 444.266 nRig 25
Exact Molecular Weight 480.236 nRing 5
Solubility: LogS -3.696 nHRing 2
Solubility: LogP 2.466 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 70 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 72.9725
nHD 4 BPOL 43.0595
QED 0.332
Synth 6.799
Natural Product Likeliness 2.987
NR-PPAR-gamma 0.03
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.518
Pgp-sub 0.997
HIA 0.016
CACO-2 -5.383
MDCK 0.0000836
BBB 0.095
PPB 0.599509
VDSS 0.588
FU 0.241731
CYP1A2-inh 0.008
CYP1A2-sub 0.148
CYP2c19-inh 0.008
CYP2c19-sub 0.407
CYP2c9-inh 0.003
CYP2c9-sub 0.033
CYP2d6-inh 0.005
CYP2d6-sub 0.1
CYP3a4-inh 0.033
CYP3a4-sub 0.158
CL 4.383
T12 0.519
hERG 0.104
Ames 0.015
ROA 0.315
SkinSen 0.219
Carcinogencity 0.056
EI 0.009
Respiratory 0.982
NR-Aromatase 0.059
Antiviral Yes
Prediction 0.757118