Chemoinformaics analysis of CIS-CINNAMIC-ACID-METHYL-ESTER


Molecular Weight 194.186 nRot 3
Heavy Atom Molecular Weight 184.106 nRig 8
Exact Molecular Weight 194.058 nRing 1
Solubility: LogS -1.761 nHRing 0
Solubility: LogP 1.803 No. of Aliphatic Rings 0
Acid Count 1 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 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 4 No. of Arom Bond 6
nHA 3 APOL 26.5759
nHD 2 BPOL 12.6361
QED 0.715
Synth 1.869
Natural Product Likeliness 0.926
NR-PPAR-gamma 0.07
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.086
HIA 0.03
CACO-2 -4.902
MDCK 0.0000146
BBB 0.329
PPB 0.897543
VDSS 0.339
FU 0.0639473
CYP1A2-inh 0.059
CYP1A2-sub 0.478
CYP2c19-inh 0.042
CYP2c19-sub 0.057
CYP2c9-inh 0.142
CYP2c9-sub 0.367
CYP2d6-inh 0.02
CYP2d6-sub 0.199
CYP3a4-inh 0.026
CYP3a4-sub 0.075
CL 7.48
T12 0.926
hERG 0.023
Ames 0.114
ROA 0.733
SkinSen 0.929
Carcinogencity 0.443
EI 0.979
Respiratory 0.72
NR-Aromatase 0.021
Antiviral No
Prediction 0.872498