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

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Chemoinformaics analysis of ALANGINE


Physiochemical Properties
Molecular Weight 303.402 nRot 4
Heavy Atom Molecular Weight 278.202 nRig 17
Exact Molecular Weight 303.183 nRing 3
Solubility: LogS -1.633 nHRing 2
Solubility: LogP 2.148 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 50.2358
nHD 2 BPOL 28.5262
Medicinal Chemistry Properties
QED 0.839
Synth 3.85
Natural Product Likeliness 1.354
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.031
Pgp-sub 0.042
HIA 0.016
CACO-2 -4.482
Distribution
MDCK 0.00000738
BBB 0.374
PPB 0.604204
VDSS 1.769
Metabolism
FU 0.229224
CYP1A2-inh 0.051
CYP1A2-sub 0.906
CYP2c19-inh 0.022
CYP2c19-sub 0.887
CYP2c9-inh 0.006
CYP2c9-sub 0.104
CYP2d6-inh 0.759
CYP2d6-sub 0.911
CYP3a4-inh 0.042
CYP3a4-sub 0.75
Excretion
CL 10.99
T12 0.69
Toxicity
hERG 0.108
Ames 0.051
ROA 0.25
SkinSen 0.502
Carcinogencity 0.081
EI 0.014
Respiratory 0.753
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.634284
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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