Chemoinformaics analysis of Isopentyl formate


Molecular Weight 116.16 nRot 4
Heavy Atom Molecular Weight 104.064 nRig 1
Exact Molecular Weight 116.084 nRing 0
Solubility: LogS -1.555 nHRing 0
Solubility: LogP 2.001 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 19.6255
nHD 0 BPOL 14.6425
QED 0.407
Synth 2.575
Natural Product Likeliness 0.877
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.261
MDCK 0.0000511
BBB 0.989
PPB 0.190449
VDSS 1.132
FU 0.735013
CYP1A2-inh 0.895
CYP1A2-sub 0.283
CYP2c19-inh 0.243
CYP2c19-sub 0.766
CYP2c9-inh 0.174
CYP2c9-sub 0.483
CYP2d6-inh 0.015
CYP2d6-sub 0.181
CYP3a4-inh 0.024
CYP3a4-sub 0.232
CL 8.079
T12 0.792
hERG 0.007
Ames 0.016
ROA 0.021
SkinSen 0.517
Carcinogencity 0.637
EI 0.981
Respiratory 0.124
NR-Aromatase 0.004
Antiviral No
Prediction 0.950833