Chemoinformaics analysis of 3-Phenylpropyl formate


Molecular Weight 164.204 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -2.289 nHRing 0
Solubility: LogP 2.479 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
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 10 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 26.3055
nHD 0 BPOL 14.6425
QED 0.49
Synth 1.85
Natural Product Likeliness 0.292
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.344
MDCK 0.0000413
BBB 0.995
PPB 0.44655
VDSS 4.107
FU 0.364442
CYP1A2-inh 0.987
CYP1A2-sub 0.415
CYP2c19-inh 0.922
CYP2c19-sub 0.112
CYP2c9-inh 0.416
CYP2c9-sub 0.118
CYP2d6-inh 0.359
CYP2d6-sub 0.221
CYP3a4-inh 0.069
CYP3a4-sub 0.306
CL 7.081
T12 0.826
hERG 0.031
Ames 0.029
ROA 0.012
SkinSen 0.824
Carcinogencity 0.63
EI 0.965
Respiratory 0.064
NR-Aromatase 0.015
Antiviral No
Prediction 0.907844