Chemoinformaics analysis of 5-Ethyl-3,8-dimethyl-1,6-dihydroazulene


Molecular Weight 302.282 nRot 2
Heavy Atom Molecular Weight 288.17 nRig 18
Exact Molecular Weight 302.079 nRing 3
Solubility: LogS -3.828 nHRing 1
Solubility: LogP 2.791 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 40.8671
nHD 3 BPOL 18.3849
QED 0.789
Synth 3.008
Natural Product Likeliness 1.673
NR-PPAR-gamma 0.914
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.003
HIA 0.01
CACO-2 -4.868
MDCK 0.00000849
BBB 0.035
PPB 0.938225
VDSS 0.835
FU 0.0589407
CYP1A2-inh 0.953
CYP1A2-sub 0.677
CYP2c19-inh 0.692
CYP2c19-sub 0.06
CYP2c9-inh 0.711
CYP2c9-sub 0.951
CYP2d6-inh 0.721
CYP2d6-sub 0.776
CYP3a4-inh 0.89
CYP3a4-sub 0.152
CL 14.456
T12 0.754
hERG 0.092
Ames 0.101
ROA 0.668
SkinSen 0.937
Carcinogencity 0.129
EI 0.914
Respiratory 0.762
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.887625