OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of PROCYANIDIN A2


Physiochemical Properties
Molecular Weight 576.51 nRot 2
Heavy Atom Molecular Weight 552.318 nRig 37
Exact Molecular Weight 576.127 nRing 7
Solubility: LogS -3.579 nHRing 3
Solubility: LogP 2.397 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
Medicinal Chemistry Properties
QED 0.158
Synth 5.361
Natural Product Likeliness 2.154
NR-PPAR-gamma 0.924
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.044
Pgp-sub 0.001
HIA 0.938
CACO-2 -6.666
Distribution
MDCK 0.00000455
BBB 0.003
PPB 0.904711
VDSS 0.391
Metabolism
FU 0.0652436
CYP1A2-inh 0.012
CYP1A2-sub 0.103
CYP2c19-inh 0.013
CYP2c19-sub 0.05
CYP2c9-inh 0.315
CYP2c9-sub 0.788
CYP2d6-inh 0.003
CYP2d6-sub 0.189
CYP3a4-inh 0.129
CYP3a4-sub 0.693
Excretion
CL 9.961
T12 0.444
Toxicity
hERG 0.019
Ames 0.391
ROA 0.705
SkinSen 0.945
Carcinogencity 0.479
EI 0.904
Respiratory 0.037
NR-Aromatase 0.678
Antiviral Prediction
Antiviral Yes
Prediction 0.754319
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