Chemoinformaics analysis of 1-Octanol, 2-butyl-


Molecular Weight 186.339 nRot 9
Heavy Atom Molecular Weight 160.131 nRig 0
Exact Molecular Weight 186.198 nRing 0
Solubility: LogS -4.382 nHRing 0
Solubility: LogP 4.631 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 38.1786
nHD 1 BPOL 26.0834
QED 0.544
Synth 2.439
Natural Product Likeliness 1.283
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.268
MDCK 0.0000169
BBB 0.588
PPB 0.96366
VDSS 1.642
FU 0.0283358
CYP1A2-inh 0.889
CYP1A2-sub 0.534
CYP2c19-inh 0.344
CYP2c19-sub 0.309
CYP2c9-inh 0.313
CYP2c9-sub 0.595
CYP2d6-inh 0.135
CYP2d6-sub 0.209
CYP3a4-inh 0.187
CYP3a4-sub 0.108
CL 7.333
T12 0.39
hERG 0.088
Ames 0.006
ROA 0.021
SkinSen 0.904
Carcinogencity 0.045
EI 0.98
Respiratory 0.358
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.584374