Chemoinformaics analysis of Lavandulyl 3-methylbutyrate


Molecular Weight 238.371 nRot 8
Heavy Atom Molecular Weight 212.163 nRig 3
Exact Molecular Weight 238.193 nRing 0
Solubility: LogS -4.602 nHRing 0
Solubility: LogP 4.584 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 3.303
Natural Product Likeliness 1.135
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.003
CACO-2 -4.465
MDCK 0.0000273
BBB 0.991
PPB 0.685712
VDSS 1.575
FU 0.303436
CYP1A2-inh 0.347
CYP1A2-sub 0.175
CYP2c19-inh 0.218
CYP2c19-sub 0.857
CYP2c9-inh 0.213
CYP2c9-sub 0.735
CYP2d6-inh 0.009
CYP2d6-sub 0.562
CYP3a4-inh 0.153
CYP3a4-sub 0.295
CL 11.612
T12 0.388
hERG 0.009
Ames 0.016
ROA 0.023
SkinSen 0.345
Carcinogencity 0.696
EI 0.844
Respiratory 0.635
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.799005