Chemoinformaics analysis of BETA-LUMICOLCHICONE


Molecular Weight 356.374 nRot 4
Heavy Atom Molecular Weight 336.214 nRig 21
Exact Molecular Weight 356.126 nRing 4
Solubility: LogS -2.82 nHRing 0
Solubility: LogP 1.594 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 51.5479
nHD 0 BPOL 28.7441
QED 0.838
Synth 3.997
Natural Product Likeliness 1.073
NR-PPAR-gamma 0.775
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.032
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.614
MDCK 0.0000338
BBB 0.386
PPB 0.909894
VDSS 0.938
FU 0.0729175
CYP1A2-inh 0.056
CYP1A2-sub 0.985
CYP2c19-inh 0.05
CYP2c19-sub 0.937
CYP2c9-inh 0.053
CYP2c9-sub 0.614
CYP2d6-inh 0.007
CYP2d6-sub 0.464
CYP3a4-inh 0.425
CYP3a4-sub 0.916
CL 3.105
T12 0.13
hERG 0.088
Ames 0.11
ROA 0.849
SkinSen 0.255
Carcinogencity 0.043
EI 0.061
Respiratory 0.763
NR-Aromatase 0.896
Antiviral Yes
Prediction 0.687076