Chemoinformaics analysis of 1BETA-ACETOXYFURANO-4(15)-EUDESMENE


Molecular Weight 276.376 nRot 1
Heavy Atom Molecular Weight 252.184 nRig 17
Exact Molecular Weight 276.173 nRing 3
Solubility: LogS -3.857 nHRing 1
Solubility: LogP 3.113 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 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 2
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 4.583
Natural Product Likeliness 3.217
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.584
MDCK 0.0000157
BBB 0.989
PPB 0.556997
VDSS 1.165
FU 0.572487
CYP1A2-inh 0.038
CYP1A2-sub 0.087
CYP2c19-inh 0.042
CYP2c19-sub 0.774
CYP2c9-inh 0.082
CYP2c9-sub 0.263
CYP2d6-inh 0.034
CYP2d6-sub 0.677
CYP3a4-inh 0.52
CYP3a4-sub 0.496
CL 3.931
T12 0.255
hERG 0.027
Ames 0.061
ROA 0.074
SkinSen 0.049
Carcinogencity 0.961
EI 0.026
Respiratory 0.711
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.640599