Chemoinformaics analysis of 1BETA-ACETOXYFURANO-3-EUDESMENE


Molecular Weight 276.376 nRot 1
Heavy Atom Molecular Weight 252.184 nRig 16
Exact Molecular Weight 276.173 nRing 3
Solubility: LogS -3.951 nHRing 1
Solubility: LogP 3.486 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 46.799
nHD 0 BPOL 28.417
QED 0.542
Synth 4.682
Natural Product Likeliness 3.006
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.012
CACO-2 -4.525
MDCK 0.0000118
BBB 0.974
PPB 0.749043
VDSS 1.521
FU 0.301973
CYP1A2-inh 0.044
CYP1A2-sub 0.093
CYP2c19-inh 0.069
CYP2c19-sub 0.811
CYP2c9-inh 0.09
CYP2c9-sub 0.24
CYP2d6-inh 0.041
CYP2d6-sub 0.504
CYP3a4-inh 0.601
CYP3a4-sub 0.508
CL 6.429
T12 0.207
hERG 0.033
Ames 0.051
ROA 0.07
SkinSen 0.184
Carcinogencity 0.951
EI 0.04
Respiratory 0.617
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.643578