Chemoinformaics analysis of  Di-citronelloxide


Molecular Weight 156.269 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 1
Exact Molecular Weight 156.151 nRing 0
Solubility: LogS -3.002 nHRing 0
Solubility: LogP 3.481 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 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 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 30.8379
nHD 1 BPOL 20.0641
QED 0.607
Synth 2.899
Natural Product Likeliness 2.504
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.006
HIA 0.005
CACO-2 -4.252
MDCK 0.0000198
BBB 0.948
PPB 0.934784
VDSS 2.272
FU 0.0641479
CYP1A2-inh 0.65
CYP1A2-sub 0.427
CYP2c19-inh 0.092
CYP2c19-sub 0.604
CYP2c9-inh 0.052
CYP2c9-sub 0.765
CYP2d6-inh 0.007
CYP2d6-sub 0.115
CYP3a4-inh 0.018
CYP3a4-sub 0.162
CL 12.891
T12 0.593
hERG 0.018
Ames 0.004
ROA 0.01
SkinSen 0.857
Carcinogencity 0.224
EI 0.985
Respiratory 0.045
NR-Aromatase 0.005
Antiviral No
Prediction 0.92495