Chemoinformaics analysis of 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl acetate


Molecular Weight 194.274 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 9
Exact Molecular Weight 194.131 nRing 3
Solubility: LogS -3.65 nHRing 0
Solubility: LogP 3.298 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 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 2 No. of Arom Bond 0
nHA 2 APOL 33.6463
nHD 0 BPOL 20.6617
QED 0.473
Synth 4.494
Natural Product Likeliness 2.804
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.02
CACO-2 -4.406
MDCK 0.0000268
BBB 0.956
PPB 0.716577
VDSS 1.437
FU 0.360114
CYP1A2-inh 0.286
CYP1A2-sub 0.107
CYP2c19-inh 0.098
CYP2c19-sub 0.798
CYP2c9-inh 0.156
CYP2c9-sub 0.312
CYP2d6-inh 0.028
CYP2d6-sub 0.468
CYP3a4-inh 0.09
CYP3a4-sub 0.285
CL 9.65
T12 0.122
hERG 0.011
Ames 0.006
ROA 0.36
SkinSen 0.097
Carcinogencity 0.075
EI 0.084
Respiratory 0.932
NR-Aromatase 0.003
Antiviral No
Prediction 0.603412