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

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Chemoinformaics analysis of ADOUETINE Y


Physiochemical Properties
Molecular Weight 568.718 nRot 8
Heavy Atom Molecular Weight 528.398 nRig 32
Exact Molecular Weight 568.305 nRing 5
Solubility: LogS -3.944 nHRing 2
Solubility: LogP 4.437 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 18
nHA 5 APOL 91.0597
nHD 3 BPOL 47.8883
Medicinal Chemistry Properties
QED 0.425
Synth 5.396
Natural Product Likeliness 0.821
NR-PPAR-gamma 0.028
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.001
HIA 0.008
CACO-2 -5.317
Distribution
MDCK 0.00000806
BBB 0.296
PPB 0.967633
VDSS 2.658
Metabolism
FU 0.00993158
CYP1A2-inh 0.049
CYP1A2-sub 0.289
CYP2c19-inh 0.896
CYP2c19-sub 0.944
CYP2c9-inh 0.963
CYP2c9-sub 0.831
CYP2d6-inh 0.863
CYP2d6-sub 0.901
CYP3a4-inh 0.953
CYP3a4-sub 0.908
Excretion
CL 2.091
T12 0.299
Toxicity
hERG 0.832
Ames 0.423
ROA 0.554
SkinSen 0.025
Carcinogencity 0.113
EI 0.005
Respiratory 0.19
NR-Aromatase 0.105
Antiviral Prediction
Antiviral Yes
Prediction 0.92804
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A database of all the medicinal plants having PAN India presence.
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