Chemoinformaics analysis of 8-P-HYDROXYBENZYLISOVITEXIN


Molecular Weight 538.505 nRot 5
Heavy Atom Molecular Weight 512.297 nRig 30
Exact Molecular Weight 538.148 nRing 5
Solubility: LogS -3.369 nHRing 2
Solubility: LogP 2.2 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 3
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 11 No. of Arom Bond 23
nHA 11 APOL 72.9186
nHD 8 BPOL 30.4234
QED 0.182
Synth 4.153
Natural Product Likeliness 1.597
NR-PPAR-gamma 0.96
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.142
HIA 0.91
CACO-2 -6.189
MDCK 0.00000437
BBB 0.01
PPB 0.978617
VDSS 0.588
FU 0.031618
CYP1A2-inh 0.032
CYP1A2-sub 0.027
CYP2c19-inh 0.017
CYP2c19-sub 0.057
CYP2c9-inh 0.118
CYP2c9-sub 0.769
CYP2d6-inh 0.063
CYP2d6-sub 0.203
CYP3a4-inh 0.038
CYP3a4-sub 0.062
CL 3.092
T12 0.629
hERG 0.027
Ames 0.773
ROA 0.423
SkinSen 0.273
Carcinogencity 0.071
EI 0.011
Respiratory 0.017
NR-Aromatase 0.963
Antiviral Yes
Prediction 0.691113