Chemoinformaics analysis of HEXYL HEXANOATE


Molecular Weight 200.322 nRot 9
Heavy Atom Molecular Weight 176.13 nRig 1
Exact Molecular Weight 200.178 nRing 0
Solubility: LogS -4.829 nHRing 0
Solubility: LogP 4.633 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 0.419
Synth 1.658
Natural Product Likeliness 0.279
NR-PPAR-gamma 0.055
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.682
Pgp-sub 0.006
HIA 0.002
CACO-2 -4.482
MDCK 0.0000237
BBB 0.666
PPB 0.946184
VDSS 0.568
FU 0.0537519
CYP1A2-inh 0.976
CYP1A2-sub 0.371
CYP2c19-inh 0.797
CYP2c19-sub 0.208
CYP2c9-inh 0.591
CYP2c9-sub 0.814
CYP2d6-inh 0.071
CYP2d6-sub 0.095
CYP3a4-inh 0.291
CYP3a4-sub 0.134
CL 10.204
T12 0.63
hERG 0.17
Ames 0.005
ROA 0.063
SkinSen 0.926
Carcinogencity 0.161
EI 0.982
Respiratory 0.533
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.678033