Chemoinformaics analysis of SANGUISORBIC-ACID-DILACTONE


Molecular Weight 470.298 nRot 3
Heavy Atom Molecular Weight 460.218 nRig 28
Exact Molecular Weight 470.012 nRing 5
Solubility: LogS -5.505 nHRing 2
Solubility: LogP 1.756 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 3
nHetero 13 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 13 No. of Arom Bond 25
nHA 12 APOL 52.1639
nHD 7 BPOL 17.8441
QED 0.148
Synth 3.721
Natural Product Likeliness 0.958
NR-PPAR-gamma 0.168
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.019
HIA 0.776
CACO-2 -5.606
MDCK 0.00000943
BBB 0.007
PPB 0.811282
VDSS 0.651
FU 0.343536
CYP1A2-inh 0.091
CYP1A2-sub 0.043
CYP2c19-inh 0.007
CYP2c19-sub 0.026
CYP2c9-inh 0.409
CYP2c9-sub 0.03
CYP2d6-inh 0
CYP2d6-sub 0.063
CYP3a4-inh 0.005
CYP3a4-sub 0.002
CL 0.724
T12 0.94
hERG 0
Ames 0.076
ROA 0.166
SkinSen 0.785
Carcinogencity 0.104
EI 0.798
Respiratory 0.031
NR-Aromatase 0.418
Antiviral Yes
Prediction 0.783762