Chemoinformaics analysis of PATULETIN-3-O-BETA-D-ROBINOBIOSIDE


Molecular Weight 640.547 nRot 7
Heavy Atom Molecular Weight 608.291 nRig 30
Exact Molecular Weight 640.164 nRing 5
Solubility: LogS -3.779 nHRing 3
Solubility: LogP -0.845 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 17 APOL 81.7314
nHD 10 BPOL 43.3866
QED 0.129
Synth 4.88
Natural Product Likeliness 2.004
NR-PPAR-gamma 0.959
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.99
HIA 0.934
CACO-2 -6.367
MDCK 0.0000334
BBB 0.103
PPB 0.801418
VDSS 0.67
FU 0.232567
CYP1A2-inh 0.009
CYP1A2-sub 0.051
CYP2c19-inh 0.008
CYP2c19-sub 0.056
CYP2c9-inh 0.001
CYP2c9-sub 0.152
CYP2d6-inh 0.002
CYP2d6-sub 0.144
CYP3a4-inh 0.007
CYP3a4-sub 0.003
CL 1.395
T12 0.52
hERG 0.032
Ames 0.819
ROA 0.045
SkinSen 0.036
Carcinogencity 0.059
EI 0.009
Respiratory 0.015
NR-Aromatase 0.891
Antiviral Yes
Prediction 0.771532