Chemoinformaics analysis of 2,3-EPOXYGERIANIAL


Molecular Weight 168.236 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 5
Exact Molecular Weight 168.115 nRing 1
Solubility: LogS -2.3 nHRing 1
Solubility: LogP 2.284 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 0 BPOL 18.6553
QED 0.365
Synth 4.144
Natural Product Likeliness 2.871
NR-PPAR-gamma 0.63
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.435
MDCK 0.0000235
BBB 0.989
PPB 0.529225
VDSS 2.284
FU 0.370689
CYP1A2-inh 0.063
CYP1A2-sub 0.314
CYP2c19-inh 0.031
CYP2c19-sub 0.813
CYP2c9-inh 0.012
CYP2c9-sub 0.083
CYP2d6-inh 0.008
CYP2d6-sub 0.211
CYP3a4-inh 0.045
CYP3a4-sub 0.263
CL 16.029
T12 0.56
hERG 0.018
Ames 0.733
ROA 0.016
SkinSen 0.955
Carcinogencity 0.331
EI 0.968
Respiratory 0.488
NR-Aromatase 0.035
Antiviral No
Prediction 0.921814