Chemoinformaics analysis of 14-Oxy-alpha-muurolene


Molecular Weight 450.66 nRot 5
Heavy Atom Molecular Weight 404.292 nRig 24
Exact Molecular Weight 450.335 nRing 4
Solubility: LogS -2.374 nHRing 0
Solubility: LogP 6.547 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 79.7725
nHD 4 BPOL 47.0155
QED 0.522
Synth 3.231
Natural Product Likeliness 2.48
NR-PPAR-gamma 0.931
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.766
Pgp-sub 0.002
HIA 0.073
CACO-2 -4.744
MDCK 0.0000169
BBB 0.003
PPB 0.959011
VDSS 0.48
FU 0.0667357
CYP1A2-inh 0.511
CYP1A2-sub 0.391
CYP2c19-inh 0.937
CYP2c19-sub 0.067
CYP2c9-inh 0.914
CYP2c9-sub 0.936
CYP2d6-inh 0.478
CYP2d6-sub 0.457
CYP3a4-inh 0.37
CYP3a4-sub 0.145
CL 2.38
T12 0.112
hERG 0.06
Ames 0.035
ROA 0.959
SkinSen 0.579
Carcinogencity 0.599
EI 0.029
Respiratory 0.563
NR-Aromatase 0.869
Antiviral Yes
Prediction 0.790877