Chemoinformaics analysis of 3-Methyl-3-butenyl acetate


Molecular Weight 128.171 nRot 3
Heavy Atom Molecular Weight 116.075 nRig 2
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -1.317 nHRing 0
Solubility: LogP 1.715 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 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 7 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 21.2955
nHD 0 BPOL 14.6425
QED 0.425
Synth 2.388
Natural Product Likeliness 0.94
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.279
MDCK 0.0000395
BBB 0.994
PPB 0.346055
VDSS 0.899
FU 0.783003
CYP1A2-inh 0.623
CYP1A2-sub 0.117
CYP2c19-inh 0.113
CYP2c19-sub 0.685
CYP2c9-inh 0.015
CYP2c9-sub 0.426
CYP2d6-inh 0.015
CYP2d6-sub 0.365
CYP3a4-inh 0.016
CYP3a4-sub 0.252
CL 7.312
T12 0.763
hERG 0.011
Ames 0.051
ROA 0.012
SkinSen 0.358
Carcinogencity 0.753
EI 0.991
Respiratory 0.042
NR-Aromatase 0.005
Antiviral No
Prediction 0.951486