Chemoinformaics analysis of 2-O-methylisohemigossylic acid lactone


Molecular Weight 272.3 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 15
Exact Molecular Weight 272.105 nRing 3
Solubility: LogS -4.37 nHRing 1
Solubility: LogP 4.333 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 40.5967
nHD 1 BPOL 20.3913
QED 0.714
Synth 3.343
Natural Product Likeliness 0.986
NR-PPAR-gamma 0.893
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.307
HIA 0.1
CACO-2 -4.899
MDCK 0.00000828
BBB 0.009
PPB 0.895092
VDSS 0.785
FU 0.109626
CYP1A2-inh 0.968
CYP1A2-sub 0.954
CYP2c19-inh 0.05
CYP2c19-sub 0.514
CYP2c9-inh 0.346
CYP2c9-sub 0.805
CYP2d6-inh 0.313
CYP2d6-sub 0.48
CYP3a4-inh 0.101
CYP3a4-sub 0.208
CL 9.236
T12 0.498
hERG 0.004
Ames 0.567
ROA 0.717
SkinSen 0.861
Carcinogencity 0.542
EI 0.855
Respiratory 0.748
NR-Aromatase 0.805
Antiviral Yes
Prediction 0.681532