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

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Chemoinformaics analysis of CORILAGIC-ACID


Physiochemical Properties
Molecular Weight 248.366 nRot 2
Heavy Atom Molecular Weight 224.174 nRig 14
Exact Molecular Weight 248.178 nRing 2
Solubility: LogS -4.19 nHRing 0
Solubility: LogP 3.593 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 2 APOL 44.327
nHD 0 BPOL 26.681
Medicinal Chemistry Properties
QED 0.421
Synth 4.023
Natural Product Likeliness 2.628
NR-PPAR-gamma 0.335
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0
HIA 0.002
CACO-2 -4.569
Distribution
MDCK 0.0000219
BBB 0.566
PPB 0.888175
VDSS 1.365
Metabolism
FU 0.0705146
CYP1A2-inh 0.477
CYP1A2-sub 0.807
CYP2c19-inh 0.469
CYP2c19-sub 0.826
CYP2c9-inh 0.537
CYP2c9-sub 0.208
CYP2d6-inh 0.073
CYP2d6-sub 0.646
CYP3a4-inh 0.386
CYP3a4-sub 0.3
Excretion
CL 9.382
T12 0.109
Toxicity
hERG 0.013
Ames 0.037
ROA 0.173
SkinSen 0.239
Carcinogencity 0.421
EI 0.317
Respiratory 0.966
NR-Aromatase 0.378
Antiviral Prediction
Antiviral Yes
Prediction 0.828867
OSADHI

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

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