Chemoinformaics analysis of Cinncassiol D1 glucoside


Molecular Weight 374.345 nRot 5
Heavy Atom Molecular Weight 356.201 nRig 18
Exact Molecular Weight 374.1 nRing 3
Solubility: LogS -3.697 nHRing 1
Solubility: LogP 2.827 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 50.1483
nHD 2 BPOL 27.6057
QED 0.702
Synth 2.663
Natural Product Likeliness 1.4
NR-PPAR-gamma 0.632
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0
HIA 0.019
CACO-2 -4.817
MDCK 0.0000256
BBB 0.007
PPB 0.856265
VDSS 0.864
FU 0.189886
CYP1A2-inh 0.398
CYP1A2-sub 0.977
CYP2c19-inh 0.256
CYP2c19-sub 0.691
CYP2c9-inh 0.806
CYP2c9-sub 0.805
CYP2d6-inh 0.03
CYP2d6-sub 0.318
CYP3a4-inh 0.396
CYP3a4-sub 0.46
CL 2.563
T12 0.605
hERG 0.23
Ames 0.489
ROA 0.628
SkinSen 0.256
Carcinogencity 0.08
EI 0.826
Respiratory 0.052
NR-Aromatase 0.898
Antiviral Yes
Prediction 0.898449