Chemoinformaics analysis of 2,6-Dimethyl-10-methylene-12-oxatricyclo[7.3.1.0(1,6)]tridec-2-ene


Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 16
Exact Molecular Weight 218.167 nRing 3
Solubility: LogS -4.252 nHRing 1
Solubility: LogP 3.931 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 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 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 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 40.5214
nHD 0 BPOL 23.8066
QED 0.561
Synth 5.811
Natural Product Likeliness 3.021
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.05
Pgp-sub 0
HIA 0.003
CACO-2 -4.524
MDCK 0.0000213
BBB 0.598
PPB 0.918011
VDSS 1.723
FU 0.0305942
CYP1A2-inh 0.095
CYP1A2-sub 0.784
CYP2c19-inh 0.237
CYP2c19-sub 0.923
CYP2c9-inh 0.134
CYP2c9-sub 0.07
CYP2d6-inh 0.022
CYP2d6-sub 0.635
CYP3a4-inh 0.31
CYP3a4-sub 0.614
CL 10.99
T12 0.079
hERG 0.009
Ames 0.098
ROA 0.114
SkinSen 0.113
Carcinogencity 0.866
EI 0.66
Respiratory 0.943
NR-Aromatase 0.669
Antiviral Yes
Prediction 0.873495