Chemoinformaics analysis of [(2Z)-3,7-DIMETHYLOCTA-2,6-DIENYL] FORMATE


Molecular Weight 182.263 nRot 6
Heavy Atom Molecular Weight 164.119 nRig 24
Exact Molecular Weight 182.131 nRing 0
Solubility: LogS -3.906 nHRing 0
Solubility: LogP -0.225 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 31.9763
nHD 0 BPOL 20.6617
QED 0.355
Synth 3.859
Natural Product Likeliness 1.746
NR-PPAR-gamma 0.788
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.468
HIA 0.83
CACO-2 -6.038
MDCK 0.0000286
BBB 0.134
PPB 0.893016
VDSS 0.857
FU 0.132488
CYP1A2-inh 0.046
CYP1A2-sub 0.037
CYP2c19-inh 0.023
CYP2c19-sub 0.059
CYP2c9-inh 0.012
CYP2c9-sub 0.558
CYP2d6-inh 0.032
CYP2d6-sub 0.195
CYP3a4-inh 0.039
CYP3a4-sub 0.03
CL 2.683
T12 0.491
hERG 0.019
Ames 0.531
ROA 0.77
SkinSen 0.089
Carcinogencity 0.456
EI 0.012
Respiratory 0.034
NR-Aromatase 0.912
Antiviral No
Prediction 0.807516