Chemoinformaics analysis of GLAUCARUBOLONE


Molecular Weight 394.42 nRot 0
Heavy Atom Molecular Weight 368.212 nRig 26
Exact Molecular Weight 394.163 nRing 5
Solubility: LogS -3.478 nHRing 2
Solubility: LogP 0.358 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 57.1526
nHD 4 BPOL 31.2914
QED 0.368
Synth 6.632
Natural Product Likeliness 3.435
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.925
Pgp-sub 0.63
HIA 0.539
CACO-2 -5.239
MDCK 0.0000837
BBB 0.94
PPB 0.550176
VDSS 0.612
FU 0.54423
CYP1A2-inh 0.002
CYP1A2-sub 0.909
CYP2c19-inh 0.008
CYP2c19-sub 0.642
CYP2c9-inh 0.002
CYP2c9-sub 0.088
CYP2d6-inh 0.002
CYP2d6-sub 0.163
CYP3a4-inh 0.024
CYP3a4-sub 0.178
CL 4.038
T12 0.098
hERG 0.003
Ames 0.017
ROA 0.346
SkinSen 0.03
Carcinogencity 0.035
EI 0.007
Respiratory 0.51
NR-Aromatase 0.04
Antiviral Yes
Prediction 0.592062