Chemoinformaics analysis of 14-Acetyldelcosine


Molecular Weight 495.613 nRot 6
Heavy Atom Molecular Weight 454.285 nRig 25
Exact Molecular Weight 495.283 nRing 6
Solubility: LogS -3.702 nHRing 1
Solubility: LogP 0.935 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 76 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 9 APOL 78.2745
nHD 3 BPOL 50.6535
QED 0.444
Synth 7.096
Natural Product Likeliness 3.727
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.04
Pgp-sub 0.998
HIA 0.948
CACO-2 -5.628
MDCK 0.0000869
BBB 0.086
PPB 0.189153
VDSS 0.612
FU 0.625423
CYP1A2-inh 0.004
CYP1A2-sub 0.721
CYP2c19-inh 0.003
CYP2c19-sub 0.465
CYP2c9-inh 0.001
CYP2c9-sub 0.015
CYP2d6-inh 0.014
CYP2d6-sub 0.154
CYP3a4-inh 0.03
CYP3a4-sub 0.305
CL 2.551
T12 0.395
hERG 0.082
Ames 0.056
ROA 0.202
SkinSen 0.238
Carcinogencity 0.054
EI 0.011
Respiratory 0.987
NR-Aromatase 0.462
Antiviral Yes
Prediction 0.73634