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

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Chemoinformaics analysis of MALIC-ACID-DEHYDROGENASE


Physiochemical Properties
Molecular Weight 802.559 nRot 5
Heavy Atom Molecular Weight 776.351 nRig 42
Exact Molecular Weight 802.086 nRing 6
Solubility: LogS -2.983 nHRing 2
Solubility: LogP 1.026 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 57 No. of Aromatic Carbocycles 4
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 23 No. of Arom Bond 24
nHA 22 APOL 92.5626
nHD 14 BPOL 38.2354
Medicinal Chemistry Properties
QED 0.075
Synth 6.218
Natural Product Likeliness 1.531
NR-PPAR-gamma 0.198
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.019
Pgp-sub 0.005
HIA 0.994
CACO-2 -7.095
Distribution
MDCK 0.0000052
BBB 0.001
PPB 0.883463
VDSS 0.48
Metabolism
FU 0.394189
CYP1A2-inh 0.015
CYP1A2-sub 0.003
CYP2c19-inh 0.006
CYP2c19-sub 0.017
CYP2c9-inh 0.151
CYP2c9-sub 0.01
CYP2d6-inh 0
CYP2d6-sub 0.048
CYP3a4-inh 0.002
CYP3a4-sub 0.001
Excretion
CL 6.124
T12 0.978
Toxicity
hERG 0.017
Ames 0.068
ROA 0
SkinSen 0.92
Carcinogencity 0.011
EI 0.882
Respiratory 0.003
NR-Aromatase 0.112
Antiviral Prediction
Antiviral Yes
Prediction 0.755201
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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