Chemoinformaics analysis of 2,6-DIMETHYLOCTA-1,7-DIENE-3,6-DIOL


Molecular Weight 170.252 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -3.148 nHRing 0
Solubility: LogP 3.974 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 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 10 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 30.3063
nHD 2 BPOL 18.0577
QED 0.637
Synth 2.45
Natural Product Likeliness 1.081
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.079
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.459
MDCK 0.0000227
BBB 0.98
PPB 0.93794
VDSS 1.204
FU 0.0672705
CYP1A2-inh 0.373
CYP1A2-sub 0.17
CYP2c19-inh 0.288
CYP2c19-sub 0.781
CYP2c9-inh 0.443
CYP2c9-sub 0.868
CYP2d6-inh 0.022
CYP2d6-sub 0.12
CYP3a4-inh 0.034
CYP3a4-sub 0.247
CL 4.605
T12 0.293
hERG 0.014
Ames 0.005
ROA 0.014
SkinSen 0.662
Carcinogencity 0.312
EI 0.971
Respiratory 0.411
NR-Aromatase 0.004
Antiviral No
Prediction 0.946017