Chemoinformaics analysis of 2,6-Dimethyloct-7-ene-2,3,6-triol


Molecular Weight 188.267 nRot 5
Heavy Atom Molecular Weight 168.107 nRig 1
Exact Molecular Weight 188.141 nRing 0
Solubility: LogS -0.617 nHRing 0
Solubility: LogP 0.43 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 32.4419
nHD 3 BPOL 20.0641
QED 0.56
Synth 3.846
Natural Product Likeliness 2.607
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.008
HIA 0.019
CACO-2 -4.314
MDCK 0.0000178
BBB 0.95
PPB 0.297416
VDSS 0.699
FU 0.575159
CYP1A2-inh 0.012
CYP1A2-sub 0.211
CYP2c19-inh 0.016
CYP2c19-sub 0.751
CYP2c9-inh 0.007
CYP2c9-sub 0.587
CYP2d6-inh 0.004
CYP2d6-sub 0.126
CYP3a4-inh 0.032
CYP3a4-sub 0.232
CL 4.844
T12 0.66
hERG 0.017
Ames 0.017
ROA 0.047
SkinSen 0.087
Carcinogencity 0.02
EI 0.896
Respiratory 0.027
NR-Aromatase 0.012
Antiviral No
Prediction 0.841822