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

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Chemoinformaics analysis of Alhagitin


Physiochemical Properties
Molecular Weight 448.424 nRot 5
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 448.137 nRing 4
Solubility: LogS -3.428 nHRing 2
Solubility: LogP -0.176 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 60.763
nHD 5 BPOL 31.889
Medicinal Chemistry Properties
QED 0.431
Synth 3.967
Natural Product Likeliness 2.061
NR-PPAR-gamma 0.778
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.644
HIA 0.781
CACO-2 -6.291
Distribution
MDCK 0.0000399
BBB 0.6
PPB 0.689905
VDSS 0.715
Metabolism
FU 0.199561
CYP1A2-inh 0.022
CYP1A2-sub 0.083
CYP2c19-inh 0.035
CYP2c19-sub 0.624
CYP2c9-inh 0.009
CYP2c9-sub 0.756
CYP2d6-inh 0.061
CYP2d6-sub 0.429
CYP3a4-inh 0.037
CYP3a4-sub 0.167
Excretion
CL 6.42
T12 0.271
Toxicity
hERG 0.037
Ames 0.519
ROA 0.14
SkinSen 0.057
Carcinogencity 0.933
EI 0.011
Respiratory 0.151
NR-Aromatase 0.338
Antiviral Prediction
Antiviral Yes
Prediction 0.740026
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A database of all the medicinal plants having PAN India presence.
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