Chemoinformaics analysis of 2,5-Dimethyl-3,4-hexanediol


Molecular Weight 146.23 nRot 3
Heavy Atom Molecular Weight 128.086 nRig 0
Exact Molecular Weight 146.131 nRing 0
Solubility: LogS -1.005 nHRing 0
Solubility: LogP 1.121 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 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 8 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 26.9663
nHD 2 BPOL 18.0577
QED 0.624
Synth 3.098
Natural Product Likeliness 0.595
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.03
HIA 0.015
CACO-2 -4.445
MDCK 0.0000331
BBB 0.758
PPB 0.550553
VDSS 1.128
FU 0.444792
CYP1A2-inh 0.047
CYP1A2-sub 0.155
CYP2c19-inh 0.01
CYP2c19-sub 0.841
CYP2c9-inh 0.013
CYP2c9-sub 0.625
CYP2d6-inh 0.003
CYP2d6-sub 0.286
CYP3a4-inh 0.004
CYP3a4-sub 0.272
CL 11.661
T12 0.518
hERG 0.015
Ames 0.011
ROA 0.067
SkinSen 0.055
Carcinogencity 0.028
EI 0.818
Respiratory 0.05
NR-Aromatase 0.002
Antiviral No
Prediction 0.933157