Chemoinformaics analysis of 1-Alpha,5-Alpha-Epoxy-Alpha-Guaiene


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -4.787 nHRing 1
Solubility: LogP 4.275 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.482
Synth 4.551
Natural Product Likeliness 2.623
NR-PPAR-gamma 0.075
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.552
MDCK 0.0000266
BBB 0.792
PPB 0.881778
VDSS 1.802
FU 0.0708539
CYP1A2-inh 0.118
CYP1A2-sub 0.646
CYP2c19-inh 0.114
CYP2c19-sub 0.953
CYP2c9-inh 0.115
CYP2c9-sub 0.548
CYP2d6-inh 0.019
CYP2d6-sub 0.917
CYP3a4-inh 0.185
CYP3a4-sub 0.523
CL 17.366
T12 0.095
hERG 0.056
Ames 0.034
ROA 0.175
SkinSen 0.272
Carcinogencity 0.781
EI 0.081
Respiratory 0.95
NR-Aromatase 0.209
Antiviral Yes
Prediction 0.866098