Chemoinformaics analysis of Citronellyl isobutyrate


Molecular Weight 226.36 nRot 7
Heavy Atom Molecular Weight 200.152 nRig 2
Exact Molecular Weight 226.193 nRing 0
Solubility: LogS -2.641 nHRing 0
Solubility: LogP 3.383 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 42.3206
nHD 0 BPOL 28.6874
QED 0.348
Synth 2.45
Natural Product Likeliness 2.16
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.011
HIA 0.005
CACO-2 -4.568
MDCK 0.0000291
BBB 0.998
PPB 0.75549
VDSS 0.935
FU 0.355269
CYP1A2-inh 0.949
CYP1A2-sub 0.29
CYP2c19-inh 0.548
CYP2c19-sub 0.633
CYP2c9-inh 0.282
CYP2c9-sub 0.49
CYP2d6-inh 0.108
CYP2d6-sub 0.113
CYP3a4-inh 0.268
CYP3a4-sub 0.234
CL 4.88
T12 0.738
hERG 0.014
Ames 0.002
ROA 0.015
SkinSen 0.961
Carcinogencity 0.891
EI 0.979
Respiratory 0.434
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.805497