Chemoinformaics analysis of (6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl 2-methylbutanoate


Molecular Weight 236.355 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 9
Exact Molecular Weight 236.178 nRing 3
Solubility: LogS -5.137 nHRing 0
Solubility: LogP 4.454 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 0 BPOL 26.681
QED 0.551
Synth 4.357
Natural Product Likeliness 1.719
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0
HIA 0.003
CACO-2 -4.352
MDCK 0.0000215
BBB 0.956
PPB 0.696031
VDSS 1.218
FU 0.264726
CYP1A2-inh 0.52
CYP1A2-sub 0.213
CYP2c19-inh 0.442
CYP2c19-sub 0.797
CYP2c9-inh 0.46
CYP2c9-sub 0.407
CYP2d6-inh 0.027
CYP2d6-sub 0.388
CYP3a4-inh 0.306
CYP3a4-sub 0.32
CL 12.811
T12 0.077
hERG 0.001
Ames 0.004
ROA 0.032
SkinSen 0.121
Carcinogencity 0.708
EI 0.912
Respiratory 0.941
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.880577