Chemoinformaics analysis of 1-Homoisoacevaltrate


Molecular Weight 494.537 nRot 10
Heavy Atom Molecular Weight 460.265 nRig 17
Exact Molecular Weight 494.215 nRing 3
Solubility: LogS -3.533 nHRing 2
Solubility: LogP 2.713 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 72.441
nHD 0 BPOL 47.997
QED 0.254
Synth 5.404
Natural Product Likeliness 2.438
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.731
MDCK 0.0000831
BBB 0.84
PPB 0.469534
VDSS 1.328
FU 0.421879
CYP1A2-inh 0.028
CYP1A2-sub 0.037
CYP2c19-inh 0.025
CYP2c19-sub 0.12
CYP2c9-inh 0.098
CYP2c9-sub 0.024
CYP2d6-inh 0.269
CYP2d6-sub 0.057
CYP3a4-inh 0.486
CYP3a4-sub 0.347
CL 4.172
T12 0.222
hERG 0.189
Ames 0.985
ROA 0.638
SkinSen 0.277
Carcinogencity 0.926
EI 0.009
Respiratory 0.617
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.921079