Chemoinformaics analysis of 6-Methyl-1-heptanol


Molecular Weight 130.231 nRot 5
Heavy Atom Molecular Weight 112.087 nRig 1
Exact Molecular Weight 130.136 nRing 0
Solubility: LogS -2.653 nHRing 0
Solubility: LogP 2.715 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 0.451
Synth 2.919
Natural Product Likeliness 1.043
NR-PPAR-gamma 0.98
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.138
Pgp-sub 0.414
HIA 0.385
CACO-2 -5.305
MDCK 0.0000759
BBB 0.728
PPB 0.844776
VDSS 0.414
FU 0.126718
CYP1A2-inh 0.042
CYP1A2-sub 0.566
CYP2c19-inh 0.015
CYP2c19-sub 0.519
CYP2c9-inh 0.012
CYP2c9-sub 0.964
CYP2d6-inh 0.005
CYP2d6-sub 0.098
CYP3a4-inh 0.005
CYP3a4-sub 0.022
CL 11.033
T12 0.831
hERG 0.022
Ames 0.006
ROA 0.002
SkinSen 0.54
Carcinogencity 0.054
EI 0.884
Respiratory 0.055
NR-Aromatase 0.021
Antiviral No
Prediction 0.94517