Chemoinformaics analysis of 18-hydroxy-14-O-methylgadesine


Molecular Weight 437.533 nRot 4
Heavy Atom Molecular Weight 402.253 nRig 26
Exact Molecular Weight 437.241 nRing 9
Solubility: LogS -3.653 nHRing 4
Solubility: LogP 1.005 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 66 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 9 No. Saturated Carbocycles 5
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 4
No. of Carbon atom 23 No. of Saturated Rings 9
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 68.4618
nHD 4 BPOL 42.0302
QED 0.458
Synth 7.688
Natural Product Likeliness 3.789
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.994
HIA 0.892
CACO-2 -5.223
MDCK 0.0000682
BBB 0.059
PPB 0.213107
VDSS 0.606
FU 0.595982
CYP1A2-inh 0.008
CYP1A2-sub 0.91
CYP2c19-inh 0.004
CYP2c19-sub 0.688
CYP2c9-inh 0.001
CYP2c9-sub 0.008
CYP2d6-inh 0.002
CYP2d6-sub 0.16
CYP3a4-inh 0.016
CYP3a4-sub 0.145
CL 2.777
T12 0.748
hERG 0.083
Ames 0.081
ROA 0.811
SkinSen 0.885
Carcinogencity 0.028
EI 0.017
Respiratory 0.973
NR-Aromatase 0.072
Antiviral Yes
Prediction 0.783344