Chemoinformaics analysis of 6,6-DIMETHYL-5-METHYLIDENEBICYCLO[2.2.1]HEPTAN-2-ONE


Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 23
Exact Molecular Weight 150.104 nRing 2
Solubility: LogS -3.03 nHRing 0
Solubility: LogP 0.409 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
QED 0.318
Synth 4.426
Natural Product Likeliness 2.122
NR-PPAR-gamma 0.071
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.68
HIA 0.872
CACO-2 -5.792
MDCK 0.000031
BBB 0.144
PPB 0.958143
VDSS 1.086
FU 0.0470684
CYP1A2-inh 0.006
CYP1A2-sub 0.425
CYP2c19-inh 0.008
CYP2c19-sub 0.841
CYP2c9-inh 0.003
CYP2c9-sub 0.566
CYP2d6-inh 0.01
CYP2d6-sub 0.368
CYP3a4-inh 0.047
CYP3a4-sub 0.648
CL 7.253
T12 0.319
hERG 0.027
Ames 0.437
ROA 0.148
SkinSen 0.031
Carcinogencity 0.055
EI 0.009
Respiratory 0.163
NR-Aromatase 0.878
Antiviral No
Prediction 0.92619