Chemoinformaics analysis of 11-Methoxy-19-(R)- hydroxygelselegine


Molecular Weight 404.463 nRot 4
Heavy Atom Molecular Weight 376.239 nRig 24
Exact Molecular Weight 404.195 nRing 6
Solubility: LogS -2.318 nHRing 4
Solubility: LogP 0.669 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 3
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 60.7522
nHD 3 BPOL 35.3058
QED 0.666
Synth 6.619
Natural Product Likeliness 1.927
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.054
Pgp-sub 0.476
HIA 0.599
CACO-2 -5.219
MDCK 0.000014
BBB 0.16
PPB 0.0824525
VDSS 0.808
FU 0.870688
CYP1A2-inh 0.006
CYP1A2-sub 0.666
CYP2c19-inh 0.02
CYP2c19-sub 0.939
CYP2c9-inh 0.008
CYP2c9-sub 0.24
CYP2d6-inh 0.004
CYP2d6-sub 0.534
CYP3a4-inh 0.134
CYP3a4-sub 0.909
CL 5.413
T12 0.151
hERG 0.271
Ames 0.523
ROA 0.159
SkinSen 0.354
Carcinogencity 0.597
EI 0.004
Respiratory 0.584
NR-Aromatase 0.926
Antiviral Yes
Prediction 0.605563