Chemoinformaics analysis of Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-


Molecular Weight 180.291 nRot 2
Heavy Atom Molecular Weight 160.131 nRig 8
Exact Molecular Weight 180.151 nRing 3
Solubility: LogS -3.939 nHRing 0
Solubility: LogP 3.585 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 34.1779
nHD 0 BPOL 21.8001
QED 0.593
Synth 4.794
Natural Product Likeliness 2.307
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.066
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.399
MDCK 0.0000184
BBB 0.734
PPB 0.83892
VDSS 1.342
FU 0.120953
CYP1A2-inh 0.132
CYP1A2-sub 0.566
CYP2c19-inh 0.199
CYP2c19-sub 0.891
CYP2c9-inh 0.258
CYP2c9-sub 0.225
CYP2d6-inh 0.008
CYP2d6-sub 0.621
CYP3a4-inh 0.031
CYP3a4-sub 0.358
CL 10.04
T12 0.084
hERG 0.006
Ames 0.007
ROA 0.058
SkinSen 0.046
Carcinogencity 0.038
EI 0.618
Respiratory 0.833
NR-Aromatase 0.006
Antiviral No
Prediction 0.603434