Chemoinformaics analysis of Linalyl valerate


Molecular Weight 238.371 nRot 8
Heavy Atom Molecular Weight 212.163 nRig 3
Exact Molecular Weight 238.193 nRing 0
Solubility: LogS -4.798 nHRing 0
Solubility: LogP 4.668 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 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 26 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 43.9906
nHD 0 BPOL 28.6874
QED 0.462
Synth 3.214
Natural Product Likeliness 1.797
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.794
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.489
MDCK 0.0000224
BBB 0.35
PPB 0.936174
VDSS 1.572
FU 0.0838562
CYP1A2-inh 0.668
CYP1A2-sub 0.173
CYP2c19-inh 0.586
CYP2c19-sub 0.874
CYP2c9-inh 0.354
CYP2c9-sub 0.567
CYP2d6-inh 0.186
CYP2d6-sub 0.083
CYP3a4-inh 0.829
CYP3a4-sub 0.275
CL 10.01
T12 0.412
hERG 0.023
Ames 0.004
ROA 0.026
SkinSen 0.924
Carcinogencity 0.147
EI 0.815
Respiratory 0.208
NR-Aromatase 0.041
Antiviral Yes
Prediction 0.790495