Chemoinformaics analysis of 1-METHYL-4-PROPAN-2-YL-7-OXABICYCLO[4.1.0]HEPT-2-ENE


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 24
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -3.949 nHRing 1
Solubility: LogP 0.055 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 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 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 17.7873
QED 0.244
Synth 4.072
Natural Product Likeliness 2.074
NR-PPAR-gamma 0.949
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.609
HIA 0.781
CACO-2 -6.299
MDCK 0.00000532
BBB 0.016
PPB 0.875711
VDSS 0.88
FU 0.155161
CYP1A2-inh 0.089
CYP1A2-sub 0.045
CYP2c19-inh 0.015
CYP2c19-sub 0.042
CYP2c9-inh 0.036
CYP2c9-sub 0.154
CYP2d6-inh 0.03
CYP2d6-sub 0.153
CYP3a4-inh 0.049
CYP3a4-sub 0.007
CL 4.257
T12 0.89
hERG 0.033
Ames 0.728
ROA 0.039
SkinSen 0.812
Carcinogencity 0.031
EI 0.367
Respiratory 0.033
NR-Aromatase 0.855
Antiviral No
Prediction 0.944709