Chemoinformaics analysis of 8-Deoxy-11,13-dihydroxygrosheimin


Molecular Weight 280.32 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 18
Exact Molecular Weight 280.131 nRing 3
Solubility: LogS -1.905 nHRing 1
Solubility: LogP 0.996 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 42.3959
nHD 2 BPOL 23.5361
QED 0.538
Synth 4.931
Natural Product Likeliness 3.13
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.035
CACO-2 -4.911
MDCK 0.000254485
BBB 0.989
PPB 0.520599
VDSS 0.626
FU 0.540329
CYP1A2-inh 0.018
CYP1A2-sub 0.246
CYP2c19-inh 0.014
CYP2c19-sub 0.655
CYP2c9-inh 0.005
CYP2c9-sub 0.112
CYP2d6-inh 0.003
CYP2d6-sub 0.258
CYP3a4-inh 0.045
CYP3a4-sub 0.306
CL 7.866
T12 0.278
hERG 0.011
Ames 0.017
ROA 0.916
SkinSen 0.021
Carcinogencity 0.549
EI 0.012
Respiratory 0.051
NR-Aromatase 0.035
Antiviral Yes
Prediction 0.790724