Chemoinformaics analysis of Phenethyl cinnamate


Molecular Weight 252.313 nRot 5
Heavy Atom Molecular Weight 236.185 nRig 14
Exact Molecular Weight 252.115 nRing 2
Solubility: LogS -4.612 nHRing 0
Solubility: LogP 4.263 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 40.6627
nHD 0 BPOL 18.6553
QED 0.601
Synth 1.636
Natural Product Likeliness 0.172
NR-PPAR-gamma 0.477
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.89
Pgp-sub 0.005
HIA 0.01
CACO-2 -4.653
MDCK 0.0000285
BBB 0.538
PPB 0.979393
VDSS 0.902
FU 0.0161495
CYP1A2-inh 0.989
CYP1A2-sub 0.185
CYP2c19-inh 0.966
CYP2c19-sub 0.068
CYP2c9-inh 0.928
CYP2c9-sub 0.241
CYP2d6-inh 0.19
CYP2d6-sub 0.202
CYP3a4-inh 0.273
CYP3a4-sub 0.333
CL 10.821
T12 0.639
hERG 0.434
Ames 0.645
ROA 0.015
SkinSen 0.965
Carcinogencity 0.196
EI 0.851
Respiratory 0.237
NR-Aromatase 0.082
Antiviral No
Prediction 0.695884