Chemoinformaics analysis of  Lavandulyl-2-Methyl-Butyrate


Molecular Weight 238.371 nRot 8
Heavy Atom Molecular Weight 212.163 nRig 3
Exact Molecular Weight 238.193 nRing 0
Solubility: LogS -3.986 nHRing 0
Solubility: LogP 4.518 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 0.469
Synth 3.62
Natural Product Likeliness 1.272
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0
HIA 0.003
CACO-2 -4.462
MDCK 0.0000253
BBB 0.974
PPB 0.619609
VDSS 1.73
FU 0.442293
CYP1A2-inh 0.417
CYP1A2-sub 0.408
CYP2c19-inh 0.246
CYP2c19-sub 0.9
CYP2c9-inh 0.082
CYP2c9-sub 0.478
CYP2d6-inh 0.016
CYP2d6-sub 0.824
CYP3a4-inh 0.224
CYP3a4-sub 0.337
CL 9.875
T12 0.219
hERG 0.019
Ames 0.017
ROA 0.028
SkinSen 0.122
Carcinogencity 0.394
EI 0.761
Respiratory 0.839
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.803362