Chemoinformaics analysis of 1beta-hydroxy arbusculin A


Molecular Weight 266.337 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 266.152 nRing 3
Solubility: LogS -3.028 nHRing 1
Solubility: LogP 1.353 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 42.9274
nHD 2 BPOL 24.6746
QED 0.514
Synth 4.469
Natural Product Likeliness 3.597
NR-PPAR-gamma 0.058
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.005
HIA 0.031
CACO-2 -4.592
MDCK 0.0000284
BBB 0.766
PPB 0.362263
VDSS 0.839
FU 0.545075
CYP1A2-inh 0.107
CYP1A2-sub 0.423
CYP2c19-inh 0.029
CYP2c19-sub 0.691
CYP2c9-inh 0.038
CYP2c9-sub 0.113
CYP2d6-inh 0.016
CYP2d6-sub 0.166
CYP3a4-inh 0.053
CYP3a4-sub 0.235
CL 6.631
T12 0.539
hERG 0.048
Ames 0.127
ROA 0.975
SkinSen 0.602
Carcinogencity 0.222
EI 0.894
Respiratory 0.975
NR-Aromatase 0.242
Antiviral Yes
Prediction 0.729836