Chemoinformaics analysis of  Dihydrocapsaicin


Molecular Weight 307.434 nRot 10
Heavy Atom Molecular Weight 278.202 nRig 7
Exact Molecular Weight 307.215 nRing 1
Solubility: LogS -3.425 nHRing 0
Solubility: LogP 3.937 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 52.903
nHD 2 BPOL 32.267
QED 0.642
Synth 1.877
Natural Product Likeliness 0.067
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.016
HIA 0.003
CACO-2 -4.541
MDCK 0.0000237
BBB 0.911
PPB 0.962197
VDSS 0.733
FU 0.0338939
CYP1A2-inh 0.759
CYP1A2-sub 0.903
CYP2c19-inh 0.902
CYP2c19-sub 0.779
CYP2c9-inh 0.722
CYP2c9-sub 0.94
CYP2d6-inh 0.836
CYP2d6-sub 0.859
CYP3a4-inh 0.879
CYP3a4-sub 0.222
CL 10.66
T12 0.856
hERG 0.122
Ames 0.051
ROA 0.036
SkinSen 0.877
Carcinogencity 0.04
EI 0.07
Respiratory 0.06
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.696942