Chemoinformaics analysis of ISOVALERIC-ACID-N-OCTYL-ESTER


Molecular Weight 618.855 nRot 4
Heavy Atom Molecular Weight 564.423 nRig 35
Exact Molecular Weight 618.392 nRing 6
Solubility: LogS -4.087 nHRing 0
Solubility: LogP 6.843 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 5 APOL 105.949
nHD 3 BPOL 57.6452
QED 0.179
Synth 5.067
Natural Product Likeliness 2.832
NR-PPAR-gamma 0.969
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.034
Pgp-sub 0.003
HIA 0.028
CACO-2 -5.348
MDCK 0.0000164
BBB 0.198
PPB 1.00202
VDSS 0.699
FU 0.0168487
CYP1A2-inh 0.009
CYP1A2-sub 0.379
CYP2c19-inh 0.044
CYP2c19-sub 0.85
CYP2c9-inh 0.105
CYP2c9-sub 0.959
CYP2d6-inh 0.025
CYP2d6-sub 0.24
CYP3a4-inh 0.16
CYP3a4-sub 0.478
CL 3.585
T12 0.022
hERG 0.008
Ames 0.01
ROA 0.192
SkinSen 0.026
Carcinogencity 0.038
EI 0.015
Respiratory 0.944
NR-Aromatase 0.911
Antiviral Yes
Prediction 0.86066