Chemoinformaics analysis of Lavandulyl propionate


Molecular Weight 210.317 nRot 7
Heavy Atom Molecular Weight 188.141 nRig 3
Exact Molecular Weight 210.162 nRing 0
Solubility: LogS -3.746 nHRing 0
Solubility: LogP 3.881 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 37.9834
nHD 0 BPOL 24.6746
QED 0.475
Synth 3.372
Natural Product Likeliness 1.15
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.481
MDCK 0.0000268
BBB 0.99
PPB 0.625036
VDSS 1.346
FU 0.412457
CYP1A2-inh 0.348
CYP1A2-sub 0.233
CYP2c19-inh 0.136
CYP2c19-sub 0.842
CYP2c9-inh 0.028
CYP2c9-sub 0.491
CYP2d6-inh 0.02
CYP2d6-sub 0.858
CYP3a4-inh 0.092
CYP3a4-sub 0.298
CL 11.222
T12 0.59
hERG 0.015
Ames 0.014
ROA 0.021
SkinSen 0.241
Carcinogencity 0.676
EI 0.593
Respiratory 0.717
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.68655