Chemoinformaics analysis of (4S)-1-Methyl-4-(prop-1-EN-2-YL)-7-oxabicyclo[4.1.0]heptane


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 22
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -5.853 nHRing 1
Solubility: LogP 7.024 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 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 28.1707
nHD 0 BPOL 17.7873
QED 0.452
Synth 4.649
Natural Product Likeliness 3.063
NR-PPAR-gamma 0.087
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.17
Pgp-sub 0
HIA 0.032
CACO-2 -4.96
MDCK 0.00000813
BBB 0.688
PPB 0.978047
VDSS 1.487
FU 0.0176132
CYP1A2-inh 0.03
CYP1A2-sub 0.511
CYP2c19-inh 0.076
CYP2c19-sub 0.972
CYP2c9-inh 0.117
CYP2c9-sub 0.654
CYP2d6-inh 0.047
CYP2d6-sub 0.645
CYP3a4-inh 0.189
CYP3a4-sub 0.327
CL 21.093
T12 0.045
hERG 0.033
Ames 0.014
ROA 0.045
SkinSen 0.065
Carcinogencity 0.031
EI 0.052
Respiratory 0.961
NR-Aromatase 0.402
Antiviral No
Prediction 0.944709