Chemoinformaics analysis of Lavandulyl isobutyrate


Molecular Weight 224.344 nRot 6
Heavy Atom Molecular Weight 200.152 nRig 3
Exact Molecular Weight 224.178 nRing 0
Solubility: LogS -4.112 nHRing 0
Solubility: LogP 4.645 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 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 24 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 40.987
nHD 0 BPOL 26.681
QED 0.507
Synth 3.356
Natural Product Likeliness 1.845
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.047
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.428
MDCK 0.0000273
BBB 0.976
PPB 0.844552
VDSS 1.898
FU 0.152013
CYP1A2-inh 0.603
CYP1A2-sub 0.173
CYP2c19-inh 0.277
CYP2c19-sub 0.897
CYP2c9-inh 0.072
CYP2c9-sub 0.474
CYP2d6-inh 0.029
CYP2d6-sub 0.48
CYP3a4-inh 0.12
CYP3a4-sub 0.314
CL 12.255
T12 0.274
hERG 0.018
Ames 0.014
ROA 0.027
SkinSen 0.108
Carcinogencity 0.288
EI 0.752
Respiratory 0.814
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.798139