Chemoinformaics analysis of (+)-8,9-Didehydro-Nootkatone


Molecular Weight 216.324 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 216.151 nRing 2
Solubility: LogS -2.85 nHRing 0
Solubility: LogP 3.051 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 39.1879
nHD 0 BPOL 20.9321
QED 0.651
Synth 4.324
Natural Product Likeliness 2.423
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.968
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.721
MDCK 0.0000409
BBB 0.854
PPB 0.774527
VDSS 1.767
FU 0.290882
CYP1A2-inh 0.253
CYP1A2-sub 0.372
CYP2c19-inh 0.317
CYP2c19-sub 0.89
CYP2c9-inh 0.309
CYP2c9-sub 0.145
CYP2d6-inh 0.036
CYP2d6-sub 0.244
CYP3a4-inh 0.067
CYP3a4-sub 0.643
CL 9.247
T12 0.737
hERG 0.031
Ames 0.209
ROA 0.155
SkinSen 0.962
Carcinogencity 0.615
EI 0.962
Respiratory 0.966
NR-Aromatase 0.133
Antiviral Yes
Prediction 0.788266