Chemoinformaics analysis of alpha-Amyrin palmitate


Molecular Weight 665.144 nRot 15
Heavy Atom Molecular Weight 584.504 nRig 27
Exact Molecular Weight 664.616 nRing 5
Solubility: LogS -8.133 nHRing 0
Solubility: LogP 13.076 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 128 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 0
No. of Carbon atom 46 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 131.767
nHD 0 BPOL 82.8606
QED 0.099
Synth 4.845
Natural Product Likeliness 2.232
NR-PPAR-gamma 0.022
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.152
MDCK 0.00000315
BBB 0.225
PPB 1.03061
VDSS 4.261
FU 0.00872446
CYP1A2-inh 0.006
CYP1A2-sub 0.178
CYP2c19-inh 0.063
CYP2c19-sub 0.928
CYP2c9-inh 0.019
CYP2c9-sub 0.762
CYP2d6-inh 0.004
CYP2d6-sub 0.053
CYP3a4-inh 0.175
CYP3a4-sub 0.454
CL 6.246
T12 0.001
hERG 0.012
Ames 0.011
ROA 0.106
SkinSen 0.2
Carcinogencity 0.005
EI 0.258
Respiratory 0.773
NR-Aromatase 0.335
Antiviral Yes
Prediction 0.694905