Chemoinformaics analysis of 4-(1-Propenyl)-phenyl-2-methyl butyrate


Molecular Weight 218.296 nRot 4
Heavy Atom Molecular Weight 200.152 nRig 8
Exact Molecular Weight 218.131 nRing 1
Solubility: LogS -4.392 nHRing 0
Solubility: LogP 3.562 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 36.9863
nHD 0 BPOL 20.6617
QED 0.569
Synth 2.531
Natural Product Likeliness 0.474
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.065
Pgp-sub 0.013
HIA 0.004
CACO-2 -4.566
MDCK 0.0000169
BBB 0.896
PPB 0.944505
VDSS 0.509
FU 0.0576376
CYP1A2-inh 0.979
CYP1A2-sub 0.856
CYP2c19-inh 0.908
CYP2c19-sub 0.501
CYP2c9-inh 0.694
CYP2c9-sub 0.927
CYP2d6-inh 0.363
CYP2d6-sub 0.648
CYP3a4-inh 0.313
CYP3a4-sub 0.34
CL 6.3
T12 0.216
hERG 0.038
Ames 0.038
ROA 0.038
SkinSen 0.938
Carcinogencity 0.436
EI 0.974
Respiratory 0.755
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.546262