Chemoinformaics analysis of Citronellyl octanoate


Molecular Weight 282.468 nRot 12
Heavy Atom Molecular Weight 248.196 nRig 14
Exact Molecular Weight 282.256 nRing 0
Solubility: LogS -4.503 nHRing 0
Solubility: LogP 3.78 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 54.335
nHD 0 BPOL 36.713
QED 0.568
Synth 4.505
Natural Product Likeliness 2.653
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.189
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.584
MDCK 0.0000216
BBB 0.93
PPB 0.731186
VDSS 1.154
FU 0.212793
CYP1A2-inh 0.092
CYP1A2-sub 0.413
CYP2c19-inh 0.268
CYP2c19-sub 0.9
CYP2c9-inh 0.328
CYP2c9-sub 0.737
CYP2d6-inh 0.009
CYP2d6-sub 0.614
CYP3a4-inh 0.154
CYP3a4-sub 0.35
CL 15.761
T12 0.088
hERG 0.002
Ames 0.009
ROA 0.684
SkinSen 0.114
Carcinogencity 0.236
EI 0.429
Respiratory 0.973
NR-Aromatase 0.069
Antiviral Yes
Prediction 0.619117