Chemoinformaics analysis of 2,2-Dimethyl-1-hexanol


Molecular Weight 130.231 nRot 4
Heavy Atom Molecular Weight 112.087 nRig 0
Exact Molecular Weight 130.136 nRing 0
Solubility: LogS -2.078 nHRing 0
Solubility: LogP 2.843 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 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 8 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 26.1643
nHD 1 BPOL 18.0577
QED 0.618
Synth 2.271
Natural Product Likeliness 0.833
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -4.167
MDCK 0.0000194
BBB 0.978
PPB 0.784173
VDSS 1.005
FU 0.411627
CYP1A2-inh 0.567
CYP1A2-sub 0.812
CYP2c19-inh 0.253
CYP2c19-sub 0.865
CYP2c9-inh 0.078
CYP2c9-sub 0.65
CYP2d6-inh 0.021
CYP2d6-sub 0.534
CYP3a4-inh 0.032
CYP3a4-sub 0.201
CL 8.999
T12 0.639
hERG 0.03
Ames 0.007
ROA 0.04
SkinSen 0.324
Carcinogencity 0.083
EI 0.971
Respiratory 0.197
NR-Aromatase 0.007
Antiviral No
Prediction 0.94617