Chemoinformaics analysis of Isorauhimbinic acid


Molecular Weight 340.423 nRot 1
Heavy Atom Molecular Weight 316.231 nRig 26
Exact Molecular Weight 340.179 nRing 5
Solubility: LogS -2.752 nHRing 3
Solubility: LogP 1.698 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 3 APOL 54.009
nHD 3 BPOL 27.225
QED 0.746
Synth 3.863
Natural Product Likeliness 1.149
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.973
HIA 0.039
CACO-2 -5.744
MDCK 0.00000612
BBB 0.703
PPB 0.776636
VDSS 1.864
FU 0.250679
CYP1A2-inh 0.114
CYP1A2-sub 0.718
CYP2c19-inh 0.03
CYP2c19-sub 0.675
CYP2c9-inh 0.02
CYP2c9-sub 0.49
CYP2d6-inh 0.024
CYP2d6-sub 0.785
CYP3a4-inh 0.007
CYP3a4-sub 0.269
CL 6.297
T12 0.817
hERG 0.136
Ames 0.008
ROA 0.533
SkinSen 0.43
Carcinogencity 0.568
EI 0.073
Respiratory 0.973
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.556271