Chemoinformaics analysis of Proanthocyanidin A2


Molecular Weight 576.51 nRot 2
Heavy Atom Molecular Weight 552.318 nRig 37
Exact Molecular Weight 576.127 nRing 7
Solubility: LogS -4.018 nHRing 3
Solubility: LogP 2.627 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 4
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 12 No. of Arom Bond 24
nHA 12 APOL 75.727
nHD 9 BPOL 29.285
QED 0.158
Synth 5.361
Natural Product Likeliness 2.154
NR-PPAR-gamma 0.383
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.053
Pgp-sub 0.032
HIA 0.472
CACO-2 -6.798
MDCK 0.0000055
BBB 0.002
PPB 0.911676
VDSS 0.372
FU 0.0658928
CYP1A2-inh 0.024
CYP1A2-sub 0.12
CYP2c19-inh 0.014
CYP2c19-sub 0.048
CYP2c9-inh 0.616
CYP2c9-sub 0.83
CYP2d6-inh 0.002
CYP2d6-sub 0.167
CYP3a4-inh 0.137
CYP3a4-sub 0.504
CL 10.197
T12 0.562
hERG 0.033
Ames 0.467
ROA 0.645
SkinSen 0.948
Carcinogencity 0.486
EI 0.904
Respiratory 0.047
NR-Aromatase 0.482
Antiviral Yes
Prediction 0.754319