Chemoinformaics analysis of (+)-Eudesma-4(14),7(11)-Diene-3-One


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -4.929 nHRing 0
Solubility: LogP 5.114 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 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 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.494
Synth 4.015
Natural Product Likeliness 3.099
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.637
Pgp-sub 0
HIA 0.002
CACO-2 -4.577
MDCK 0.0000129
BBB 0.702
PPB 0.957061
VDSS 3.544
FU 0.023445
CYP1A2-inh 0.425
CYP1A2-sub 0.502
CYP2c19-inh 0.258
CYP2c19-sub 0.864
CYP2c9-inh 0.281
CYP2c9-sub 0.479
CYP2d6-inh 0.047
CYP2d6-sub 0.527
CYP3a4-inh 0.175
CYP3a4-sub 0.255
CL 13.35
T12 0.088
hERG 0.017
Ames 0.012
ROA 0.033
SkinSen 0.071
Carcinogencity 0.184
EI 0.866
Respiratory 0.162
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.902931