Chemoinformaics analysis of lignoceric acid ester


Molecular Weight 592.85 nRot 24
Heavy Atom Molecular Weight 539.426 nRig 7
Exact Molecular Weight 592.373 nRing 1
Solubility: LogS -7.981 nHRing 0
Solubility: LogP 12.191 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 53 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 98.699
nHD 0 BPOL 76.779
QED 0.039
Synth 2.737
Natural Product Likeliness -0.053
NR-PPAR-gamma 0.327
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.001
CACO-2 -5.462
MDCK 0.0000049
BBB 0.002
PPB 1.01607
VDSS 8.257
FU 0.000934611
CYP1A2-inh 0.049
CYP1A2-sub 0.157
CYP2c19-inh 0.158
CYP2c19-sub 0.057
CYP2c9-inh 0.079
CYP2c9-sub 0.998
CYP2d6-inh 0.004
CYP2d6-sub 0.011
CYP3a4-inh 0.184
CYP3a4-sub 0.013
CL 3.811
T12 0.008
hERG 0.101
Ames 0.023
ROA 0.162
SkinSen 0.965
Carcinogencity 0.04
EI 0.98
Respiratory 0.434
NR-Aromatase 0.278
Antiviral Yes
Prediction 0.772956