Chemoinformaics analysis of Citronellyl propionate


Molecular Weight 212.333 nRot 7
Heavy Atom Molecular Weight 188.141 nRig 0
Exact Molecular Weight 212.178 nRing 0
Solubility: LogS -7.768 nHRing 0
Solubility: LogP 11.576 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 39.317
nHD 0 BPOL 26.681
QED 0.18
Synth 1.654
Natural Product Likeliness 0.408
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.002
CACO-2 -5.014
MDCK 0.00000475
BBB 0.005
PPB 0.992324
VDSS 4.659
FU 0.0082536
CYP1A2-inh 0.054
CYP1A2-sub 0.155
CYP2c19-inh 0.165
CYP2c19-sub 0.062
CYP2c9-inh 0.044
CYP2c9-sub 0.966
CYP2d6-inh 0.059
CYP2d6-sub 0.026
CYP3a4-inh 0.192
CYP3a4-sub 0.029
CL 4.706
T12 0.012
hERG 0.387
Ames 0.003
ROA 0.011
SkinSen 0.963
Carcinogencity 0.015
EI 0.929
Respiratory 0.078
NR-Aromatase 0.07
Antiviral Yes
Prediction 0.779293