Chemoinformaics analysis of allo-Aromadendrene epoxide


Molecular Weight 252.398 nRot 8
Heavy Atom Molecular Weight 224.174 nRig 6
Exact Molecular Weight 252.209 nRing 0
Solubility: LogS -6.9 nHRing 0
Solubility: LogP 7.647 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 46.9942
nHD 0 BPOL 30.6938
QED 0.424
Synth 2.182
Natural Product Likeliness 0.444
NR-PPAR-gamma 0.042
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.19
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.549
MDCK 0.00000793
BBB 0.259
PPB 0.983459
VDSS 2.619
FU 0.00842594
CYP1A2-inh 0.633
CYP1A2-sub 0.539
CYP2c19-inh 0.604
CYP2c19-sub 0.159
CYP2c9-inh 0.391
CYP2c9-sub 0.943
CYP2d6-inh 0.153
CYP2d6-sub 0.095
CYP3a4-inh 0.453
CYP3a4-sub 0.24
CL 5.138
T12 0.06
hERG 0.151
Ames 0.01
ROA 0.112
SkinSen 0.926
Carcinogencity 0.053
EI 0.988
Respiratory 0.229
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.764161