Chemoinformaics analysis of 17-O-acetylajmaline


Molecular Weight 368.477 nRot 2
Heavy Atom Molecular Weight 340.253 nRig 25
Exact Molecular Weight 368.21 nRing 7
Solubility: LogS -3.81 nHRing 5
Solubility: LogP 2.534 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 4
No. of Carbon atom 22 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 5 APOL 60.0162
nHD 1 BPOL 34.1138
QED 0.811
Synth 6.384
Natural Product Likeliness 2.546
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.046
Pgp-sub 0.998
HIA 0.936
CACO-2 -5.072
MDCK 0.0000534
BBB 0.182
PPB 0.733847
VDSS 1.704
FU 0.2726
CYP1A2-inh 0.095
CYP1A2-sub 0.067
CYP2c19-inh 0.068
CYP2c19-sub 0.563
CYP2c9-inh 0.093
CYP2c9-sub 0.145
CYP2d6-inh 0.09
CYP2d6-sub 0.756
CYP3a4-inh 0.578
CYP3a4-sub 0.647
CL 6.656
T12 0.284
hERG 0.222
Ames 0.041
ROA 0.53
SkinSen 0.24
Carcinogencity 0.135
EI 0.015
Respiratory 0.935
NR-Aromatase 0.002
Antiviral No
Prediction 0.750273