Chemoinformaics analysis of 1,4-Dimethylazulene


Molecular Weight 156.228 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 46
Exact Molecular Weight 156.094 nRing 2
Solubility: LogS -5.08 nHRing 0
Solubility: LogP 5.888 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 0 APOL 28.0415
nHD 0 BPOL 12.0385
QED 0.23
Synth 6.175
Natural Product Likeliness 1.779
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.923
HIA 0.007
CACO-2 -5.238
MDCK 0.0000256
BBB 0.123
PPB 0.830953
VDSS 0.699
FU 0.146932
CYP1A2-inh 0.045
CYP1A2-sub 0.965
CYP2c19-inh 0.109
CYP2c19-sub 0.979
CYP2c9-inh 0.036
CYP2c9-sub 0.831
CYP2d6-inh 0.018
CYP2d6-sub 0.956
CYP3a4-inh 0.314
CYP3a4-sub 0.963
CL 8.921
T12 0.093
hERG 0.986
Ames 0.08
ROA 0.378
SkinSen 0.82
Carcinogencity 0.046
EI 0.003
Respiratory 0.571
NR-Aromatase 0.173
Antiviral No
Prediction 0.717049