Chemoinformaics analysis of 12-Bromo-19,20-dihydroakuammicine


Molecular Weight 368.514 nRot 6
Heavy Atom Molecular Weight 332.226 nRig 13
Exact Molecular Weight 368.256 nRing 2
Solubility: LogS -3.12 nHRing 1
Solubility: LogP 4.157 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 63.0845
nHD 3 BPOL 39.5875
QED 0.628
Synth 4.537
Natural Product Likeliness 2.526
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.781
Pgp-sub 0.04
HIA 0.613
CACO-2 -4.765
MDCK 0.0000154
BBB 0.125
PPB 0.90143
VDSS 1.912
FU 0.0855475
CYP1A2-inh 0.012
CYP1A2-sub 0.129
CYP2c19-inh 0.013
CYP2c19-sub 0.795
CYP2c9-inh 0.005
CYP2c9-sub 0.62
CYP2d6-inh 0.002
CYP2d6-sub 0.161
CYP3a4-inh 0.02
CYP3a4-sub 0.099
CL 6.985
T12 0.103
hERG 0.016
Ames 0.061
ROA 0.016
SkinSen 0.241
Carcinogencity 0.186
EI 0.011
Respiratory 0.446
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.741774