Chemoinformaics analysis of 2,6-DIMETHYLOCT-7-EN-3-OL


Molecular Weight 156.269 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 21
Exact Molecular Weight 156.151 nRing 0
Solubility: LogS -5.118 nHRing 0
Solubility: LogP 6.783 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 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 30.8379
nHD 1 BPOL 20.0641
QED 0.413
Synth 4.861
Natural Product Likeliness 2.894
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.622
Pgp-sub 0
HIA 0.012
CACO-2 -4.895
MDCK 0.00000831
BBB 0.819
PPB 0.983095
VDSS 1.33
FU 0.0256603
CYP1A2-inh 0.022
CYP1A2-sub 0.49
CYP2c19-inh 0.05
CYP2c19-sub 0.968
CYP2c9-inh 0.107
CYP2c9-sub 0.423
CYP2d6-inh 0.035
CYP2d6-sub 0.875
CYP3a4-inh 0.174
CYP3a4-sub 0.588
CL 16.938
T12 0.016
hERG 0.028
Ames 0.015
ROA 0.04
SkinSen 0.265
Carcinogencity 0.007
EI 0.036
Respiratory 0.78
NR-Aromatase 0.368
Antiviral No
Prediction 0.92895