Chemoinformaics analysis of 14-O-Benzoyl-8-ethoxybikhaconine


Molecular Weight 599.765 nRot 10
Heavy Atom Molecular Weight 550.373 nRig 31
Exact Molecular Weight 599.346 nRing 7
Solubility: LogS -4.179 nHRing 1
Solubility: LogP 3.161 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 92 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 9 APOL 96.9689
nHD 1 BPOL 62.1511
QED 0.407
Synth 7.1
Natural Product Likeliness 2.845
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.982
Pgp-sub 0.993
HIA 0.01
CACO-2 -5.352
MDCK 0.0000501
BBB 0.101
PPB 0.32997
VDSS 1.817
FU 0.282722
CYP1A2-inh 0.01
CYP1A2-sub 0.987
CYP2c19-inh 0.006
CYP2c19-sub 0.749
CYP2c9-inh 0.011
CYP2c9-sub 0.011
CYP2d6-inh 0.054
CYP2d6-sub 0.189
CYP3a4-inh 0.774
CYP3a4-sub 0.497
CL 8.362
T12 0.245
hERG 0.928
Ames 0.009
ROA 0.621
SkinSen 0.064
Carcinogencity 0.027
EI 0.007
Respiratory 0.979
NR-Aromatase 0.374
Antiviral Yes
Prediction 0.706901