Chemoinformaics analysis of SECOLOGANIN DIMETHYL ACETAL


Molecular Weight 434.438 nRot 9
Heavy Atom Molecular Weight 404.198 nRig 14
Exact Molecular Weight 434.179 nRing 2
Solubility: LogS -0.549 nHRing 2
Solubility: LogP -0.574 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 60.5558
nHD 4 BPOL 41.3802
QED 0.193
Synth 4.781
Natural Product Likeliness 2.465
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.066
HIA 0.874
CACO-2 -5.525
MDCK 0.000138839
BBB 0.587
PPB 0.239699
VDSS 0.325
FU 0.667048
CYP1A2-inh 0.002
CYP1A2-sub 0.117
CYP2c19-inh 0.008
CYP2c19-sub 0.62
CYP2c9-inh 0.001
CYP2c9-sub 0.045
CYP2d6-inh 0.002
CYP2d6-sub 0.12
CYP3a4-inh 0.014
CYP3a4-sub 0.22
CL 1.688
T12 0.378
hERG 0.017
Ames 0.234
ROA 0.136
SkinSen 0.025
Carcinogencity 0.924
EI 0.009
Respiratory 0.434
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.689406