Chemoinformaics analysis of alpha-Hexylcinnamaldehyde


Molecular Weight 216.324 nRot 7
Heavy Atom Molecular Weight 196.164 nRig 8
Exact Molecular Weight 216.151 nRing 1
Solubility: LogS -5.113 nHRing 0
Solubility: LogP 4.574 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 39.1879
nHD 0 BPOL 20.9321
QED 0.378
Synth 2.141
Natural Product Likeliness 0.609
NR-PPAR-gamma 0.934
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.512
MDCK 0.0000196
BBB 0.957
PPB 0.966253
VDSS 1.38
FU 0.0127944
CYP1A2-inh 0.98
CYP1A2-sub 0.421
CYP2c19-inh 0.925
CYP2c19-sub 0.14
CYP2c9-inh 0.816
CYP2c9-sub 0.862
CYP2d6-inh 0.038
CYP2d6-sub 0.228
CYP3a4-inh 0.151
CYP3a4-sub 0.181
CL 4.197
T12 0.398
hERG 0.017
Ames 0.065
ROA 0.011
SkinSen 0.862
Carcinogencity 0.23
EI 0.986
Respiratory 0.917
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.757575