Chemoinformaics analysis of 14-O-Acetylbrowniine


Molecular Weight 509.64 nRot 7
Heavy Atom Molecular Weight 466.296 nRig 25
Exact Molecular Weight 509.299 nRing 6
Solubility: LogS -3.812 nHRing 1
Solubility: LogP 1.7 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 9 APOL 81.2781
nHD 2 BPOL 54.3959
QED 0.483
Synth 7.093
Natural Product Likeliness 3.683
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.2
Pgp-sub 0.999
HIA 0.919
CACO-2 -5.507
MDCK 0.00010329
BBB 0.087
PPB 0.203889
VDSS 0.684
FU 0.551944
CYP1A2-inh 0.003
CYP1A2-sub 0.893
CYP2c19-inh 0.002
CYP2c19-sub 0.633
CYP2c9-inh 0.001
CYP2c9-sub 0.007
CYP2d6-inh 0.011
CYP2d6-sub 0.177
CYP3a4-inh 0.057
CYP3a4-sub 0.617
CL 3.449
T12 0.239
hERG 0.07
Ames 0.049
ROA 0.156
SkinSen 0.302
Carcinogencity 0.045
EI 0.013
Respiratory 0.988
NR-Aromatase 0.644
Antiviral Yes
Prediction 0.723513