Chemoinformaics analysis of 7-Hydroxy-8-O-methylaloin B


Molecular Weight 448.424 nRot 4
Heavy Atom Molecular Weight 424.232 nRig 22
Exact Molecular Weight 448.137 nRing 4
Solubility: LogS -3.787 nHRing 1
Solubility: LogP 0.343 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 60.763
nHD 7 BPOL 28.417
QED 0.256
Synth 4.214
Natural Product Likeliness 2.019
NR-PPAR-gamma 0.888
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.192
HIA 0.992
CACO-2 -6.096
MDCK 0.00000567
BBB 0.146
PPB 0.889076
VDSS 1.13
FU 0.147085
CYP1A2-inh 0.043
CYP1A2-sub 0.063
CYP2c19-inh 0.008
CYP2c19-sub 0.102
CYP2c9-inh 0.001
CYP2c9-sub 0.28
CYP2d6-inh 0.006
CYP2d6-sub 0.178
CYP3a4-inh 0.021
CYP3a4-sub 0.016
CL 3.388
T12 0.488
hERG 0.017
Ames 0.648
ROA 0.049
SkinSen 0.322
Carcinogencity 0.024
EI 0.013
Respiratory 0.033
NR-Aromatase 0.194
Antiviral Yes
Prediction 0.894436