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

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Chemoinformaics analysis of DIGALLIC-ACID


Physiochemical Properties
Molecular Weight 304.474 nRot 2
Heavy Atom Molecular Weight 272.218 nRig 17
Exact Molecular Weight 304.24 nRing 3
Solubility: LogS -4.843 nHRing 0
Solubility: LogP 5.109 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 56.3414
nHD 1 BPOL 32.9706
Medicinal Chemistry Properties
QED 0.704
Synth 4.293
Natural Product Likeliness 2.971
NR-PPAR-gamma 0.489
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -4.753
Distribution
MDCK 0.0000175
BBB 0.232
PPB 0.980349
VDSS 0.72
Metabolism
FU 0.017942
CYP1A2-inh 0.04
CYP1A2-sub 0.632
CYP2c19-inh 0.025
CYP2c19-sub 0.904
CYP2c9-inh 0.231
CYP2c9-sub 0.617
CYP2d6-inh 0.006
CYP2d6-sub 0.225
CYP3a4-inh 0.153
CYP3a4-sub 0.33
Excretion
CL 0.749
T12 0.096
Toxicity
hERG 0.002
Ames 0.009
ROA 0.112
SkinSen 0.043
Carcinogencity 0.123
EI 0.093
Respiratory 0.943
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.549666
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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