Chemoinformaics analysis of 2-Hydroxy-4-methoxypterocarpin


Molecular Weight 344.319 nRot 2
Heavy Atom Molecular Weight 328.191 nRig 24
Exact Molecular Weight 344.09 nRing 5
Solubility: LogS -3.836 nHRing 3
Solubility: LogP 2.467 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 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 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 46.3427
nHD 1 BPOL 26.4673
QED 0.898
Synth 3.632
Natural Product Likeliness 2.078
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.44
Pgp-sub 0
HIA 0.004
CACO-2 -4.856
MDCK 0.000028
BBB 0.019
PPB 0.966217
VDSS 0.714
FU 0.0429817
CYP1A2-inh 0.442
CYP1A2-sub 0.951
CYP2c19-inh 0.914
CYP2c19-sub 0.863
CYP2c9-inh 0.755
CYP2c9-sub 0.878
CYP2d6-inh 0.782
CYP2d6-sub 0.838
CYP3a4-inh 0.91
CYP3a4-sub 0.869
CL 11.085
T12 0.157
hERG 0.119
Ames 0.509
ROA 0.447
SkinSen 0.884
Carcinogencity 0.817
EI 0.486
Respiratory 0.511
NR-Aromatase 0.302
Antiviral Yes
Prediction 0.77487