Chemoinformaics analysis of 2-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL]-3-METHYLFURAN


Molecular Weight 218.34 nRot 5
Heavy Atom Molecular Weight 196.164 nRig 7
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -5.218 nHRing 1
Solubility: LogP 5.847 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 40.5214
nHD 0 BPOL 23.8066
QED 0.645
Synth 2.924
Natural Product Likeliness 2.201
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.844
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.544
MDCK 0.0000218
BBB 0.083
PPB 0.940542
VDSS 5.553
FU 0.0588999
CYP1A2-inh 0.972
CYP1A2-sub 0.273
CYP2c19-inh 0.823
CYP2c19-sub 0.305
CYP2c9-inh 0.839
CYP2c9-sub 0.838
CYP2d6-inh 0.203
CYP2d6-sub 0.424
CYP3a4-inh 0.486
CYP3a4-sub 0.246
CL 15.679
T12 0.205
hERG 0.037
Ames 0.009
ROA 0.026
SkinSen 0.271
Carcinogencity 0.351
EI 0.58
Respiratory 0.041
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.829414