Chemoinformaics analysis of (E)-cinnamyl alcohol


Molecular Weight 134.178 nRot 2
Heavy Atom Molecular Weight 124.098 nRig 7
Exact Molecular Weight 134.073 nRing 1
Solubility: LogS -1.561 nHRing 0
Solubility: LogP 1.832 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 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 9 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 22.4999
nHD 1 BPOL 10.0321
QED 0.652
Synth 1.803
Natural Product Likeliness 1.14
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.044
HIA 0.008
CACO-2 -4.328
MDCK 0.000024
BBB 0.992
PPB 0.857855
VDSS 3.642
FU 0.180341
CYP1A2-inh 0.881
CYP1A2-sub 0.244
CYP2c19-inh 0.126
CYP2c19-sub 0.412
CYP2c9-inh 0.038
CYP2c9-sub 0.655
CYP2d6-inh 0.007
CYP2d6-sub 0.737
CYP3a4-inh 0.012
CYP3a4-sub 0.264
CL 10.153
T12 0.881
hERG 0.047
Ames 0.122
ROA 0.053
SkinSen 0.96
Carcinogencity 0.078
EI 0.994
Respiratory 0.213
NR-Aromatase 0.011
Antiviral No
Prediction 0.906329