Chemoinformaics analysis of 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-ENE


Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 43
Exact Molecular Weight 136.125 nRing 2
Solubility: LogS -1.556 nHRing 0
Solubility: LogP -0.716 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
QED 0.049
Synth 6.201
Natural Product Likeliness 1.828
NR-PPAR-gamma 0.88
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.983
HIA 1
CACO-2 -6.664
MDCK 0.000212327
BBB 0.209
PPB 0.846451
VDSS 0.24
FU 0.149298
CYP1A2-inh 0
CYP1A2-sub 0.009
CYP2c19-inh 0.009
CYP2c19-sub 0.052
CYP2c9-inh 0.001
CYP2c9-sub 0.372
CYP2d6-inh 0.004
CYP2d6-sub 0.119
CYP3a4-inh 0.033
CYP3a4-sub 0.02
CL -0.053
T12 0.434
hERG 0.037
Ames 0.123
ROA 0.274
SkinSen 0.017
Carcinogencity 0.118
EI 0.002
Respiratory 0.013
NR-Aromatase 0.821
Antiviral No
Prediction 0.896851