Chemoinformaics analysis of Deacetylveralosine


Molecular Weight 617.824 nRot 6
Heavy Atom Molecular Weight 562.384 nRig 33
Exact Molecular Weight 617.393 nRing 6
Solubility: LogS -4.45 nHRing 2
Solubility: LogP 4.068 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 99 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 55 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 9 APOL 102.64
nHD 4 BPOL 62.3924
QED 0.261
Synth 5.509
Natural Product Likeliness 2.682
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.965
Pgp-sub 0.25
HIA 0.025
CACO-2 -5.141
MDCK 0.0000335
BBB 0.007
PPB 0.953749
VDSS 1.575
FU 0.0235442
CYP1A2-inh 0.007
CYP1A2-sub 0.113
CYP2c19-inh 0.011
CYP2c19-sub 0.662
CYP2c9-inh 0.055
CYP2c9-sub 0.074
CYP2d6-inh 0.018
CYP2d6-sub 0.089
CYP3a4-inh 0.661
CYP3a4-sub 0.304
CL 1.468
T12 0.231
hERG 0.204
Ames 0.056
ROA 0.401
SkinSen 0.096
Carcinogencity 0.393
EI 0.01
Respiratory 0.972
NR-Aromatase 0.26
Antiviral Yes
Prediction 0.599132