Chemoinformaics analysis of ISOAROMADENDRENE EPOXIDE


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -4.921 nHRing 1
Solubility: LogP 4.088 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 4.564
Natural Product Likeliness 3.493
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.045
Pgp-sub 0
HIA 0.003
CACO-2 -4.704
MDCK 0.000063
BBB 0.753
PPB 0.932969
VDSS 1.639
FU 0.0332961
CYP1A2-inh 0.188
CYP1A2-sub 0.518
CYP2c19-inh 0.089
CYP2c19-sub 0.933
CYP2c9-inh 0.229
CYP2c9-sub 0.165
CYP2d6-inh 0.009
CYP2d6-sub 0.623
CYP3a4-inh 0.094
CYP3a4-sub 0.444
CL 21.007
T12 0.06
hERG 0.062
Ames 0.008
ROA 0.495
SkinSen 0.081
Carcinogencity 0.034
EI 0.018
Respiratory 0.971
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.820809