Chemoinformaics analysis of 2,4-Dimethyl-4-octanol


Molecular Weight 158.285 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 0
Exact Molecular Weight 158.167 nRing 0
Solubility: LogS -2.797 nHRing 0
Solubility: LogP 3.617 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 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 1 No. of Arom Bond 0
nHA 1 APOL 32.1714
nHD 1 BPOL 22.0706
QED 0.652
Synth 2.789
Natural Product Likeliness 0.75
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.2
MDCK 0.0000203
BBB 0.962
PPB 0.78754
VDSS 1.482
FU 0.23391
CYP1A2-inh 0.63
CYP1A2-sub 0.724
CYP2c19-inh 0.365
CYP2c19-sub 0.922
CYP2c9-inh 0.332
CYP2c9-sub 0.915
CYP2d6-inh 0.016
CYP2d6-sub 0.142
CYP3a4-inh 0.08
CYP3a4-sub 0.189
CL 12.163
T12 0.445
hERG 0.022
Ames 0.004
ROA 0.015
SkinSen 0.194
Carcinogencity 0.058
EI 0.979
Respiratory 0.017
NR-Aromatase 0.005
Antiviral No
Prediction 0.851933