Chemoinformaics analysis of trans-Chrysanthemal


Molecular Weight 152.237 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 5
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.546 nHRing 0
Solubility: LogP 2.952 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 16.9193
QED 0.438
Synth 4.042
Natural Product Likeliness 2.154
NR-PPAR-gamma 0.046
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.082
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.439
MDCK 0.0000211
BBB 0.912
PPB 0.605268
VDSS 4.642
FU 0.326138
CYP1A2-inh 0.24
CYP1A2-sub 0.242
CYP2c19-inh 0.047
CYP2c19-sub 0.798
CYP2c9-inh 0.025
CYP2c9-sub 0.128
CYP2d6-inh 0.023
CYP2d6-sub 0.196
CYP3a4-inh 0.071
CYP3a4-sub 0.32
CL 11.711
T12 0.473
hERG 0.007
Ames 0.126
ROA 0.018
SkinSen 0.659
Carcinogencity 0.023
EI 0.983
Respiratory 0.373
NR-Aromatase 0.013
Antiviral No
Prediction 0.927521