Chemoinformaics analysis of rubiarbonol G


Molecular Weight 516.763 nRot 3
Heavy Atom Molecular Weight 464.347 nRig 26
Exact Molecular Weight 516.381 nRing 5
Solubility: LogS -4.24 nHRing 0
Solubility: LogP 4.742 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 92.1232
nHD 3 BPOL 54.7708
QED 0.34
Synth 5.319
Natural Product Likeliness 3.435
NR-PPAR-gamma 0.18
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.644
Pgp-sub 0.002
HIA 0.065
CACO-2 -4.853
MDCK 0.0000193
BBB 0.758
PPB 0.930005
VDSS 1.173
FU 0.0437049
CYP1A2-inh 0.003
CYP1A2-sub 0.122
CYP2c19-inh 0.013
CYP2c19-sub 0.914
CYP2c9-inh 0.074
CYP2c9-sub 0.134
CYP2d6-inh 0.004
CYP2d6-sub 0.128
CYP3a4-inh 0.275
CYP3a4-sub 0.643
CL 11.218
T12 0.022
hERG 0.004
Ames 0.02
ROA 0.827
SkinSen 0.02
Carcinogencity 0.043
EI 0.019
Respiratory 0.884
NR-Aromatase 0.825
Antiviral Yes
Prediction 0.565531