Chemoinformaics analysis of 3,9-Dihydroxypterocarpan


Molecular Weight 256.257 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 20
Exact Molecular Weight 256.074 nRing 4
Solubility: LogS -3.739 nHRing 2
Solubility: LogP 2.618 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 4 No. of Arom Bond 12
nHA 4 APOL 36.2595
nHD 2 BPOL 15.5105
QED 0.761
Synth 3.279
Natural Product Likeliness 2.007
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.018
HIA 0.006
CACO-2 -4.793
MDCK 0.00000886
BBB 0.049
PPB 0.968381
VDSS 0.741
FU 0.0350912
CYP1A2-inh 0.928
CYP1A2-sub 0.822
CYP2c19-inh 0.81
CYP2c19-sub 0.233
CYP2c9-inh 0.784
CYP2c9-sub 0.948
CYP2d6-inh 0.852
CYP2d6-sub 0.894
CYP3a4-inh 0.714
CYP3a4-sub 0.333
CL 12.39
T12 0.598
hERG 0.081
Ames 0.898
ROA 0.159
SkinSen 0.914
Carcinogencity 0.613
EI 0.902
Respiratory 0.407
NR-Aromatase 0.379
Antiviral No
Prediction 0.680182