Chemoinformaics analysis of 5Alpha-Epoxyalantolactone


Molecular Weight 248.322 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 19
Exact Molecular Weight 248.141 nRing 4
Solubility: LogS -3.768 nHRing 2
Solubility: LogP 2.13 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 40.7919
nHD 0 BPOL 24.4041
QED 0.375
Synth 5.139
Natural Product Likeliness 3.271
NR-PPAR-gamma 0.507
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.005
CACO-2 -4.73
MDCK 0.0000316
BBB 0.185
PPB 0.715853
VDSS 1.431
FU 0.280802
CYP1A2-inh 0.258
CYP1A2-sub 0.405
CYP2c19-inh 0.236
CYP2c19-sub 0.565
CYP2c9-inh 0.273
CYP2c9-sub 0.069
CYP2d6-inh 0.027
CYP2d6-sub 0.277
CYP3a4-inh 0.512
CYP3a4-sub 0.239
CL 8.201
T12 0.486
hERG 0.098
Ames 0.222
ROA 0.526
SkinSen 0.872
Carcinogencity 0.483
EI 0.953
Respiratory 0.975
NR-Aromatase 0.853
Antiviral Yes
Prediction 0.803173