Chemoinformaics analysis of 7-Ethyl-3,6-dihydro-1,4-dimethylazulene


Molecular Weight 306.49 nRot 0
Heavy Atom Molecular Weight 272.218 nRig 19
Exact Molecular Weight 306.256 nRing 4
Solubility: LogS -5.237 nHRing 0
Solubility: LogP 4.98 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 57.675
nHD 2 BPOL 34.109
QED 0.653
Synth 5.886
Natural Product Likeliness 2.633
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.088
Pgp-sub 0
HIA 0.011
CACO-2 -4.76
MDCK 0.0000158
BBB 0.97
PPB 0.94157
VDSS 1.263
FU 0.0551077
CYP1A2-inh 0.025
CYP1A2-sub 0.439
CYP2c19-inh 0.046
CYP2c19-sub 0.92
CYP2c9-inh 0.248
CYP2c9-sub 0.636
CYP2d6-inh 0.013
CYP2d6-sub 0.571
CYP3a4-inh 0.377
CYP3a4-sub 0.207
CL 11.388
T12 0.049
hERG 0.017
Ames 0.005
ROA 0.031
SkinSen 0.074
Carcinogencity 0.068
EI 0.059
Respiratory 0.904
NR-Aromatase 0.785
Antiviral No
Prediction 0.650893