Chemoinformaics analysis of TRANS-4-METHOXYCINNAMYL-ALCOHOL


Molecular Weight 164.204 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -1.946 nHRing 0
Solubility: LogP 1.885 No. of Aliphatic Rings 0
Acid Count 0 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 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 2 No. of Arom Bond 6
nHA 2 APOL 26.3055
nHD 1 BPOL 13.7745
QED 0.736
Synth 1.808
Natural Product Likeliness 0.948
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.038
HIA 0.009
CACO-2 -4.346
MDCK 0.0000197
BBB 0.96
PPB 0.859329
VDSS 2.393
FU 0.125737
CYP1A2-inh 0.933
CYP1A2-sub 0.877
CYP2c19-inh 0.291
CYP2c19-sub 0.719
CYP2c9-inh 0.055
CYP2c9-sub 0.894
CYP2d6-inh 0.048
CYP2d6-sub 0.916
CYP3a4-inh 0.101
CYP3a4-sub 0.411
CL 10.375
T12 0.845
hERG 0.083
Ames 0.188
ROA 0.054
SkinSen 0.962
Carcinogencity 0.587
EI 0.991
Respiratory 0.341
NR-Aromatase 0.016
Antiviral No
Prediction 0.896044