Chemoinformaics analysis of 2-Hydroxychrysophanol


Molecular Weight 270.24 nRot 0
Heavy Atom Molecular Weight 260.16 nRig 18
Exact Molecular Weight 270.053 nRing 3
Solubility: LogS -4.062 nHRing 0
Solubility: LogP 3.502 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 35.7279
nHD 3 BPOL 11.7681
QED 0.503
Synth 2.903
Natural Product Likeliness 1.82
NR-PPAR-gamma 0.923
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.228
Pgp-sub 0
HIA 0.039
CACO-2 -5.016
MDCK 0.0000134
BBB 0.012
PPB 1.00341
VDSS 0.324
FU 0.0221488
CYP1A2-inh 0.975
CYP1A2-sub 0.374
CYP2c19-inh 0.168
CYP2c19-sub 0.063
CYP2c9-inh 0.731
CYP2c9-sub 0.544
CYP2d6-inh 0.672
CYP2d6-sub 0.206
CYP3a4-inh 0.272
CYP3a4-sub 0.088
CL 5.269
T12 0.604
hERG 0.003
Ames 0.814
ROA 0.612
SkinSen 0.921
Carcinogencity 0.833
EI 0.952
Respiratory 0.118
NR-Aromatase 0.55
Antiviral Yes
Prediction 0.699792