Chemoinformaics analysis of Lavandulyl 2-methyl butanoate


Molecular Weight 238.371 nRot 7
Heavy Atom Molecular Weight 212.163 nRig 1
Exact Molecular Weight 238.193 nRing 0
Solubility: LogS -6.254 nHRing 0
Solubility: LogP 6.426 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 0.358
Synth 2.344
Natural Product Likeliness 0.671
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.318
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.624
MDCK 0.0000164
BBB 0.466
PPB 0.969865
VDSS 1.126
FU 0.0177537
CYP1A2-inh 0.892
CYP1A2-sub 0.305
CYP2c19-inh 0.55
CYP2c19-sub 0.264
CYP2c9-inh 0.462
CYP2c9-sub 0.907
CYP2d6-inh 0.105
CYP2d6-sub 0.059
CYP3a4-inh 0.466
CYP3a4-sub 0.116
CL 6.319
T12 0.327
hERG 0.086
Ames 0.005
ROA 0.021
SkinSen 0.949
Carcinogencity 0.077
EI 0.952
Respiratory 0.899
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.799005