Chemoinformaics analysis of Decyl isovalerate


Molecular Weight 242.403 nRot 11
Heavy Atom Molecular Weight 212.163 nRig 1
Exact Molecular Weight 242.225 nRing 0
Solubility: LogS -6.156 nHRing 0
Solubility: LogP 5.99 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 46.6578
nHD 0 BPOL 32.7002
QED 0.387
Synth 1.854
Natural Product Likeliness 0.335
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.118
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.525
MDCK 0.0000191
BBB 0.345
PPB 0.971524
VDSS 0.933
FU 0.024774
CYP1A2-inh 0.776
CYP1A2-sub 0.199
CYP2c19-inh 0.693
CYP2c19-sub 0.203
CYP2c9-inh 0.516
CYP2c9-sub 0.929
CYP2d6-inh 0.019
CYP2d6-sub 0.043
CYP3a4-inh 0.265
CYP3a4-sub 0.122
CL 9.353
T12 0.343
hERG 0.151
Ames 0.005
ROA 0.048
SkinSen 0.947
Carcinogencity 0.122
EI 0.984
Respiratory 0.633
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.72818