Chemoinformaics analysis of 8-Deoxyserratinine


Molecular Weight 263.381 nRot 0
Heavy Atom Molecular Weight 238.181 nRig 20
Exact Molecular Weight 263.189 nRing 4
Solubility: LogS -1.786 nHRing 2
Solubility: LogP 2.255 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 46.0938
nHD 1 BPOL 27.6582
QED 0.726
Synth 5.289
Natural Product Likeliness 2.494
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.988
HIA 0.041
CACO-2 -4.878
MDCK 0.00000614
BBB 0.969
PPB 0.118003
VDSS 2.725
FU 0.842283
CYP1A2-inh 0.032
CYP1A2-sub 0.586
CYP2c19-inh 0.075
CYP2c19-sub 0.947
CYP2c9-inh 0.118
CYP2c9-sub 0.179
CYP2d6-inh 0.23
CYP2d6-sub 0.455
CYP3a4-inh 0.416
CYP3a4-sub 0.91
CL 13.759
T12 0.622
hERG 0.034
Ames 0.109
ROA 0.879
SkinSen 0.067
Carcinogencity 0.857
EI 0.029
Respiratory 0.961
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.605001