Chemoinformaics analysis of 2-METHYLHEPTYL PROPANOATE


Molecular Weight 186.295 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -3.682 nHRing 0
Solubility: LogP 4.077 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 0.451
Synth 2.499
Natural Product Likeliness 0.916
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.114
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.368
MDCK 0.0000228
BBB 0.816
PPB 0.932308
VDSS 0.559
FU 0.0657963
CYP1A2-inh 0.957
CYP1A2-sub 0.559
CYP2c19-inh 0.549
CYP2c19-sub 0.527
CYP2c9-inh 0.391
CYP2c9-sub 0.37
CYP2d6-inh 0.075
CYP2d6-sub 0.142
CYP3a4-inh 0.095
CYP3a4-sub 0.211
CL 10.723
T12 0.729
hERG 0.043
Ames 0.007
ROA 0.04
SkinSen 0.939
Carcinogencity 0.241
EI 0.958
Respiratory 0.296
NR-Aromatase 0.007
Antiviral No
Prediction 0.681946