Chemoinformaics analysis of 2H-PYRAN-3(4H)-ONE, 6-ETHENYLDIHYDRO-2,2,6-TRIMETHYL-


Molecular Weight 168.236 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 168.115 nRing 1
Solubility: LogS -1.147 nHRing 1
Solubility: LogP 1.558 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 0 BPOL 18.6553
QED 0.56
Synth 3.819
Natural Product Likeliness 2.946
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0
HIA 0.008
CACO-2 -4.474
MDCK 0.0000254
BBB 0.961
PPB 0.703148
VDSS 1.001
FU 0.321849
CYP1A2-inh 0.025
CYP1A2-sub 0.815
CYP2c19-inh 0.099
CYP2c19-sub 0.927
CYP2c9-inh 0.023
CYP2c9-sub 0.558
CYP2d6-inh 0.01
CYP2d6-sub 0.72
CYP3a4-inh 0.104
CYP3a4-sub 0.548
CL 7.447
T12 0.879
hERG 0.007
Ames 0.398
ROA 0.11
SkinSen 0.171
Carcinogencity 0.467
EI 0.797
Respiratory 0.849
NR-Aromatase 0.015
Antiviral No
Prediction 0.948014