Chemoinformaics analysis of 1,5,9-Trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.993 nHRing 1
Solubility: LogP 4.379 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.435
Synth 4.123
Natural Product Likeliness 3.041
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.456
Pgp-sub 0.002
HIA 0.015
CACO-2 -4.637
MDCK 0.0000215
BBB 0.461
PPB 0.956318
VDSS 1.226
FU 0.0143708
CYP1A2-inh 0.158
CYP1A2-sub 0.351
CYP2c19-inh 0.201
CYP2c19-sub 0.804
CYP2c9-inh 0.15
CYP2c9-sub 0.571
CYP2d6-inh 0.069
CYP2d6-sub 0.678
CYP3a4-inh 0.133
CYP3a4-sub 0.182
CL 6.964
T12 0.325
hERG 0.012
Ames 0.005
ROA 0.004
SkinSen 0.956
Carcinogencity 0.03
EI 0.942
Respiratory 0.081
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.798017