Chemoinformaics analysis of 3-METHYLBUTYL OCTANOATE


Molecular Weight 214.349 nRot 9
Heavy Atom Molecular Weight 188.141 nRig 1
Exact Molecular Weight 214.193 nRing 0
Solubility: LogS -5.037 nHRing 0
Solubility: LogP 4.825 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 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 13 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 40.6506
nHD 0 BPOL 28.6874
QED 0.429
Synth 1.799
Natural Product Likeliness 0.345
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.42
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.382
MDCK 0.0000233
BBB 0.373
PPB 0.957732
VDSS 0.591
FU 0.0339233
CYP1A2-inh 0.943
CYP1A2-sub 0.282
CYP2c19-inh 0.781
CYP2c19-sub 0.342
CYP2c9-inh 0.745
CYP2c9-sub 0.935
CYP2d6-inh 0.019
CYP2d6-sub 0.058
CYP3a4-inh 0.243
CYP3a4-sub 0.16
CL 10.55
T12 0.553
hERG 0.087
Ames 0.005
ROA 0.058
SkinSen 0.92
Carcinogencity 0.169
EI 0.982
Respiratory 0.47
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.774385