Chemoinformaics analysis of 1-METHYLOCTYL ACETATE


Molecular Weight 186.295 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -3.419 nHRing 0
Solubility: LogP 3.962 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.6434
nHD 0 BPOL 24.6746
QED 0.45
Synth 2.363
Natural Product Likeliness 1.102
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.08
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.425
MDCK 0.0000249
BBB 0.967
PPB 0.929341
VDSS 1.153
FU 0.0910821
CYP1A2-inh 0.895
CYP1A2-sub 0.401
CYP2c19-inh 0.179
CYP2c19-sub 0.478
CYP2c9-inh 0.229
CYP2c9-sub 0.729
CYP2d6-inh 0.043
CYP2d6-sub 0.096
CYP3a4-inh 0.123
CYP3a4-sub 0.203
CL 4.277
T12 0.556
hERG 0.009
Ames 0.007
ROA 0.01
SkinSen 0.923
Carcinogencity 0.198
EI 0.982
Respiratory 0.042
NR-Aromatase 0.009
Antiviral No
Prediction 0.677946