Chemoinformaics analysis of Aromadendrene Oxide I


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 16
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -5.073 nHRing 1
Solubility: LogP 4.177 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.569
Synth 4.831
Natural Product Likeliness 3.032
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.002
CACO-2 -4.721
MDCK 0.0000584
BBB 0.759
PPB 0.96011
VDSS 1.562
FU 0.0226676
CYP1A2-inh 0.288
CYP1A2-sub 0.645
CYP2c19-inh 0.187
CYP2c19-sub 0.932
CYP2c9-inh 0.346
CYP2c9-sub 0.163
CYP2d6-inh 0.021
CYP2d6-sub 0.58
CYP3a4-inh 0.153
CYP3a4-sub 0.425
CL 19.372
T12 0.05
hERG 0.035
Ames 0.02
ROA 0.509
SkinSen 0.24
Carcinogencity 0.038
EI 0.013
Respiratory 0.95
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.820209