Chemoinformaics analysis of 10-O-DEMETHYLCEPHAELINE


Molecular Weight 452.595 nRot 5
Heavy Atom Molecular Weight 416.307 nRig 27
Exact Molecular Weight 452.268 nRing 5
Solubility: LogS -2.201 nHRing 3
Solubility: LogP 3.529 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 6 APOL 74.5025
nHD 3 BPOL 41.8675
QED 0.627
Synth 4.072
Natural Product Likeliness 1.335
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.381
Pgp-sub 0.156
HIA 0.009
CACO-2 -5.35
MDCK 0.00000614
BBB 0.575
PPB 0.718803
VDSS 1.854
FU 0.129127
CYP1A2-inh 0.029
CYP1A2-sub 0.888
CYP2c19-inh 0.037
CYP2c19-sub 0.891
CYP2c9-inh 0.005
CYP2c9-sub 0.165
CYP2d6-inh 0.363
CYP2d6-sub 0.94
CYP3a4-inh 0.055
CYP3a4-sub 0.916
CL 12.066
T12 0.606
hERG 0.905
Ames 0.1
ROA 0.308
SkinSen 0.829
Carcinogencity 0.021
EI 0.007
Respiratory 0.655
NR-Aromatase 0.063
Antiviral Yes
Prediction 0.918615