Chemoinformaics analysis of butanoic acid-3-hexenyl-ester


Molecular Weight 170.252 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -3.666 nHRing 0
Solubility: LogP 3.211 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 30.3063
nHD 0 BPOL 20.6617
QED 0.348
Synth 2.334
Natural Product Likeliness 1.24
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.3
MDCK 0.0000381
BBB 0.966
PPB 0.926664
VDSS 1.149
FU 0.0935004
CYP1A2-inh 0.969
CYP1A2-sub 0.446
CYP2c19-inh 0.69
CYP2c19-sub 0.487
CYP2c9-inh 0.274
CYP2c9-sub 0.924
CYP2d6-inh 0.127
CYP2d6-sub 0.513
CYP3a4-inh 0.143
CYP3a4-sub 0.175
CL 7.107
T12 0.888
hERG 0.036
Ames 0.004
ROA 0.029
SkinSen 0.915
Carcinogencity 0.216
EI 0.987
Respiratory 0.091
NR-Aromatase 0.018
Antiviral No
Prediction 0.955674