Chemoinformaics analysis of Isopropyl cinnamate


Molecular Weight 190.242 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 190.099 nRing 1
Solubility: LogS -3.45 nHRing 0
Solubility: LogP 2.987 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 30.9791
nHD 0 BPOL 16.6489
QED 0.541
Synth 1.767
Natural Product Likeliness 0.158
NR-PPAR-gamma 0.729
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.011
HIA 0.004
CACO-2 -4.377
MDCK 0.0000199
BBB 0.989
PPB 0.893147
VDSS 0.864
FU 0.102078
CYP1A2-inh 0.985
CYP1A2-sub 0.131
CYP2c19-inh 0.873
CYP2c19-sub 0.156
CYP2c9-inh 0.849
CYP2c9-sub 0.958
CYP2d6-inh 0.066
CYP2d6-sub 0.174
CYP3a4-inh 0.083
CYP3a4-sub 0.232
CL 10.495
T12 0.704
hERG 0.013
Ames 0.023
ROA 0.008
SkinSen 0.941
Carcinogencity 0.376
EI 0.991
Respiratory 0.083
NR-Aromatase 0.027
Antiviral No
Prediction 0.664354