Chemoinformaics analysis of CITRONELLYL VALERATE


Molecular Weight 240.387 nRot 9
Heavy Atom Molecular Weight 212.163 nRig 2
Exact Molecular Weight 240.209 nRing 0
Solubility: LogS -5.378 nHRing 0
Solubility: LogP 5.395 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 45.3242
nHD 0 BPOL 30.6938
QED 0.438
Synth 2.755
Natural Product Likeliness 1.363
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.702
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.444
MDCK 0.0000224
BBB 0.345
PPB 0.976067
VDSS 1.973
FU 0.026565
CYP1A2-inh 0.974
CYP1A2-sub 0.214
CYP2c19-inh 0.683
CYP2c19-sub 0.438
CYP2c9-inh 0.789
CYP2c9-sub 0.867
CYP2d6-inh 0.048
CYP2d6-sub 0.08
CYP3a4-inh 0.299
CYP3a4-sub 0.167
CL 14.289
T12 0.318
hERG 0.022
Ames 0.003
ROA 0.017
SkinSen 0.945
Carcinogencity 0.176
EI 0.953
Respiratory 0.325
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.798887