Chemoinformaics analysis of Hexyl 4-methylpentanoate


Molecular Weight 200.322 nRot 8
Heavy Atom Molecular Weight 176.13 nRig 2
Exact Molecular Weight 200.178 nRing 0
Solubility: LogS -1.842 nHRing 0
Solubility: LogP 2.351 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 2 No. of Arom Bond 0
nHA 2 APOL 37.647
nHD 0 BPOL 26.681
QED 0.444
Synth 2.448
Natural Product Likeliness 1.007
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.343
MDCK 0.0000289
BBB 0.996
PPB 0.441546
VDSS 0.617
FU 0.757897
CYP1A2-inh 0.791
CYP1A2-sub 0.197
CYP2c19-inh 0.23
CYP2c19-sub 0.715
CYP2c9-inh 0.107
CYP2c9-sub 0.669
CYP2d6-inh 0.005
CYP2d6-sub 0.294
CYP3a4-inh 0.033
CYP3a4-sub 0.225
CL 10.701
T12 0.876
hERG 0.004
Ames 0.005
ROA 0.047
SkinSen 0.945
Carcinogencity 0.624
EI 0.99
Respiratory 0.484
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.682033