Chemoinformaics analysis of Lavandulyl isobutanoate


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -3.596 nHRing 0
Solubility: LogP 3.87 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.664
Synth 5.662
Natural Product Likeliness 2.852
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0
HIA 0.007
CACO-2 -4.767
MDCK 0.0000205
BBB 0.786
PPB 0.909942
VDSS 1.14
FU 0.12214
CYP1A2-inh 0.071
CYP1A2-sub 0.46
CYP2c19-inh 0.103
CYP2c19-sub 0.923
CYP2c9-inh 0.216
CYP2c9-sub 0.258
CYP2d6-inh 0.075
CYP2d6-sub 0.622
CYP3a4-inh 0.397
CYP3a4-sub 0.222
CL 10.356
T12 0.142
hERG 0.014
Ames 0.013
ROA 0.208
SkinSen 0.068
Carcinogencity 0.021
EI 0.653
Respiratory 0.954
NR-Aromatase 0.056
Antiviral Yes
Prediction 0.835437