Chemoinformaics analysis of 3,7-Dimethyloctan-3-ol


Molecular Weight 158.285 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 4
Exact Molecular Weight 158.167 nRing 0
Solubility: LogS -6.187 nHRing 0
Solubility: LogP 7.066 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 0.366
Synth 2.869
Natural Product Likeliness 0.958
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.026
Pgp-sub 0
HIA 0.005
CACO-2 -4.859
MDCK 0.000025
BBB 0.023
PPB 0.993019
VDSS 0.815
FU 0.00694834
CYP1A2-inh 0.243
CYP1A2-sub 0.208
CYP2c19-inh 0.198
CYP2c19-sub 0.182
CYP2c9-inh 0.237
CYP2c9-sub 0.989
CYP2d6-inh 0.01
CYP2d6-sub 0.091
CYP3a4-inh 0.12
CYP3a4-sub 0.033
CL 2.887
T12 0.488
hERG 0.061
Ames 0.004
ROA 0.012
SkinSen 0.936
Carcinogencity 0.051
EI 0.957
Respiratory 0.843
NR-Aromatase 0.084
Antiviral No
Prediction 0.855933