Chemoinformaics analysis of Phenylacetaldehyde


Molecular Weight 120.151 nRot 2
Heavy Atom Molecular Weight 112.087 nRig 15
Exact Molecular Weight 120.058 nRing 1
Solubility: LogS -0.53 nHRing 0
Solubility: LogP -1.13 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 19.4963
nHD 0 BPOL 8.89366
QED 0.136
Synth 4.225
Natural Product Likeliness 1.118
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.975
CACO-2 -6.163
MDCK 0.0000494
BBB 0.231
PPB 0.785634
VDSS 0.32
FU 0.393374
CYP1A2-inh 0.01
CYP1A2-sub 0.024
CYP2c19-inh 0.017
CYP2c19-sub 0.053
CYP2c9-inh 0.001
CYP2c9-sub 0.94
CYP2d6-inh 0.004
CYP2d6-sub 0.143
CYP3a4-inh 0.006
CYP3a4-sub 0.005
CL 0.744
T12 0.616
hERG 0.006
Ames 0.034
ROA 0.259
SkinSen 0.047
Carcinogencity 0.075
EI 0.007
Respiratory 0.156
NR-Aromatase 0.012
Antiviral No
Prediction 0.906779