Chemoinformaics analysis of 11beta,13-Dihydrosalonitenolide


Molecular Weight 350.411 nRot 3
Heavy Atom Molecular Weight 324.203 nRig 17
Exact Molecular Weight 350.173 nRing 2
Solubility: LogS -2.738 nHRing 1
Solubility: LogP 1.85 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 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 6 No. of Arom Bond 0
nHA 6 APOL 53.8786
nHD 0 BPOL 33.8954
QED 0.442
Synth 4.692
Natural Product Likeliness 2.878
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.954
Pgp-sub 0.002
HIA 0.785
CACO-2 -4.727
MDCK 0.00008
BBB 0.91
PPB 0.661435
VDSS 0.812
FU 0.487144
CYP1A2-inh 0.069
CYP1A2-sub 0.046
CYP2c19-inh 0.029
CYP2c19-sub 0.282
CYP2c9-inh 0.019
CYP2c9-sub 0.083
CYP2d6-inh 0.027
CYP2d6-sub 0.133
CYP3a4-inh 0.344
CYP3a4-sub 0.281
CL 3.33
T12 0.888
hERG 0.012
Ames 0.064
ROA 0.213
SkinSen 0.174
Carcinogencity 0.072
EI 0.019
Respiratory 0.04
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.845164