Chemoinformaics analysis of 2,4-DIMETHYLPENTAN-3-OL


Molecular Weight 116.204 nRot 2
Heavy Atom Molecular Weight 100.076 nRig 12
Exact Molecular Weight 116.12 nRing 0
Solubility: LogS -2.006 nHRing 0
Solubility: LogP 2.799 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 23.1607
nHD 1 BPOL 16.0513
QED 0.753
Synth 4.597
Natural Product Likeliness 2.754
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.828
MDCK 0.0000129
BBB 0.982
PPB 0.624143
VDSS 0.897
FU 0.500352
CYP1A2-inh 0.047
CYP1A2-sub 0.212
CYP2c19-inh 0.302
CYP2c19-sub 0.792
CYP2c9-inh 0.383
CYP2c9-sub 0.131
CYP2d6-inh 0.415
CYP2d6-sub 0.119
CYP3a4-inh 0.776
CYP3a4-sub 0.529
CL 4.971
T12 0.622
hERG 0.043
Ames 0.001
ROA 0.016
SkinSen 0.55
Carcinogencity 0.996
EI 0.441
Respiratory 0.836
NR-Aromatase 0.004
Antiviral No
Prediction 0.959664