Chemoinformaics analysis of 1,5-Dimethyl-7-oxabicyclo[4.1.0]heptane


Molecular Weight 126.199 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 7
Exact Molecular Weight 126.104 nRing 2
Solubility: LogS -5.048 nHRing 1
Solubility: LogP 4.663 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 23.4971
nHD 0 BPOL 15.7809
QED 0.5
Synth 1.494
Natural Product Likeliness 0.021
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.024
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.491
MDCK 0.000021
BBB 0.52
PPB 0.957732
VDSS 0.899
FU 0.033071
CYP1A2-inh 0.977
CYP1A2-sub 0.319
CYP2c19-inh 0.906
CYP2c19-sub 0.07
CYP2c9-inh 0.741
CYP2c9-sub 0.491
CYP2d6-inh 0.059
CYP2d6-sub 0.069
CYP3a4-inh 0.235
CYP3a4-sub 0.254
CL 10.103
T12 0.775
hERG 0.207
Ames 0.021
ROA 0.072
SkinSen 0.885
Carcinogencity 0.221
EI 0.969
Respiratory 0.123
NR-Aromatase 0.022
Antiviral No
Prediction 0.956764