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

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Chemoinformaics analysis of Ajacusine


Physiochemical Properties
Molecular Weight 772.892 nRot 10
Heavy Atom Molecular Weight 720.476 nRig 43
Exact Molecular Weight 772.357 nRing 9
Solubility: LogS -4.128 nHRing 2
Solubility: LogP 4.196 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 108 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 43 No. of Saturated Rings 7
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 12 APOL 117.505
nHD 2 BPOL 67.7388
Medicinal Chemistry Properties
QED 0.22
Synth 7.325
Natural Product Likeliness 2.109
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.249
Pgp-sub 0.999
HIA 0.955
CACO-2 -5.76
Distribution
MDCK 0.0000499
BBB 0.147
PPB 0.958062
VDSS 0.576
Metabolism
FU 0.0520834
CYP1A2-inh 0.026
CYP1A2-sub 0.741
CYP2c19-inh 0.01
CYP2c19-sub 0.215
CYP2c9-inh 0.098
CYP2c9-sub 0.07
CYP2d6-inh 0.598
CYP2d6-sub 0.182
CYP3a4-inh 0.753
CYP3a4-sub 0.67
Excretion
CL 6.941
T12 0.386
Toxicity
hERG 0.704
Ames 0.021
ROA 0.121
SkinSen 0.135
Carcinogencity 0.022
EI 0.007
Respiratory 0.899
NR-Aromatase 0.852
Antiviral Prediction
Antiviral Yes
Prediction 0.928865
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A database of all the medicinal plants having PAN India presence.
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