Chemoinformaics analysis of 2-hydroxyrubiarbonone E


Molecular Weight 486.693 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 27
Exact Molecular Weight 486.335 nRing 5
Solubility: LogS -4.597 nHRing 0
Solubility: LogP 4.004 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 84.7825
nHD 4 BPOL 47.0155
QED 0.399
Synth 5.44
Natural Product Likeliness 3.077
NR-PPAR-gamma 0.069
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.692
Pgp-sub 0.001
HIA 0.162
CACO-2 -4.95
MDCK 0.0000202
BBB 0.97
PPB 0.922156
VDSS 0.61
FU 0.0699542
CYP1A2-inh 0.004
CYP1A2-sub 0.466
CYP2c19-inh 0.024
CYP2c19-sub 0.9
CYP2c9-inh 0.093
CYP2c9-sub 0.109
CYP2d6-inh 0.004
CYP2d6-sub 0.099
CYP3a4-inh 0.647
CYP3a4-sub 0.532
CL 16.031
T12 0.03
hERG 0.002
Ames 0.032
ROA 0.842
SkinSen 0.029
Carcinogencity 0.217
EI 0.019
Respiratory 0.895
NR-Aromatase 0.856
Antiviral Yes
Prediction 0.700478