Chemoinformaics analysis of Alkannin-beta-hydroxyisovalerate


Molecular Weight 388.416 nRot 6
Heavy Atom Molecular Weight 364.224 nRig 14
Exact Molecular Weight 388.152 nRing 2
Solubility: LogS -3.271 nHRing 0
Solubility: LogP 4.378 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 56.687
nHD 3 BPOL 28.417
QED 0.229
Synth 3.474
Natural Product Likeliness 1.399
NR-PPAR-gamma 0.303
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.554
HIA 0.927
CACO-2 -5.025
MDCK 0.0000234
BBB 0.004
PPB 0.977524
VDSS 0.612
FU 0.0684921
CYP1A2-inh 0.927
CYP1A2-sub 0.361
CYP2c19-inh 0.281
CYP2c19-sub 0.058
CYP2c9-inh 0.768
CYP2c9-sub 0.893
CYP2d6-inh 0.645
CYP2d6-sub 0.307
CYP3a4-inh 0.102
CYP3a4-sub 0.149
CL 6.4
T12 0.896
hERG 0.002
Ames 0.647
ROA 0.153
SkinSen 0.924
Carcinogencity 0.209
EI 0.894
Respiratory 0.124
NR-Aromatase 0.005
Antiviral No
Prediction 0.650963