Chemoinformaics analysis of Diepicedrene-1-oxide


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -5.645 nHRing 1
Solubility: LogP 4.339 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 2 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 6.053
Natural Product Likeliness 2.933
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.041
Pgp-sub 0
HIA 0.003
CACO-2 -4.777
MDCK 0.0000485
BBB 0.911
PPB 0.880297
VDSS 1.494
FU 0.119896
CYP1A2-inh 0.094
CYP1A2-sub 0.452
CYP2c19-inh 0.09
CYP2c19-sub 0.934
CYP2c9-inh 0.258
CYP2c9-sub 0.158
CYP2d6-inh 0.014
CYP2d6-sub 0.702
CYP3a4-inh 0.093
CYP3a4-sub 0.357
CL 19.605
T12 0.054
hERG 0.016
Ames 0.006
ROA 0.495
SkinSen 0.043
Carcinogencity 0.019
EI 0.092
Respiratory 0.958
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.834209