Chemoinformaics analysis of 6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-ENE-2-CARBOXYLIC ACID


Molecular Weight 166.22 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 23
Exact Molecular Weight 166.099 nRing 3
Solubility: LogS -3.863 nHRing 0
Solubility: LogP 0.041 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 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 2 No. of Arom Bond 0
nHA 1 APOL 27.6391
nHD 1 BPOL 14.9129
QED 0.243
Synth 3.98
Natural Product Likeliness 2.239
NR-PPAR-gamma 0.943
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.32
HIA 0.793
CACO-2 -6.256
MDCK 0.00000774
BBB 0.013
PPB 0.868164
VDSS 0.866
FU 0.151883
CYP1A2-inh 0.087
CYP1A2-sub 0.045
CYP2c19-inh 0.012
CYP2c19-sub 0.044
CYP2c9-inh 0.038
CYP2c9-sub 0.172
CYP2d6-inh 0.028
CYP2d6-sub 0.158
CYP3a4-inh 0.074
CYP3a4-sub 0.01
CL 5.275
T12 0.932
hERG 0.029
Ames 0.697
ROA 0.049
SkinSen 0.816
Carcinogencity 0.031
EI 0.313
Respiratory 0.033
NR-Aromatase 0.867
Antiviral No
Prediction 0.912983