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

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Chemoinformaics analysis of Aciculatin


Physiochemical Properties
Molecular Weight 414.41 nRot 3
Heavy Atom Molecular Weight 392.234 nRig 24
Exact Molecular Weight 414.131 nRing 4
Solubility: LogS -4.122 nHRing 2
Solubility: LogP 3.016 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 57.8254
nHD 4 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.514
Synth 3.927
Natural Product Likeliness 2.023
NR-PPAR-gamma 0.955
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.95
HIA 0.538
CACO-2 -5.197
Distribution
MDCK 0.00000772
BBB 0.014
PPB 0.911164
VDSS 0.942
Metabolism
FU 0.0862969
CYP1A2-inh 0.239
CYP1A2-sub 0.744
CYP2c19-inh 0.054
CYP2c19-sub 0.13
CYP2c9-inh 0.312
CYP2c9-sub 0.91
CYP2d6-inh 0.044
CYP2d6-sub 0.378
CYP3a4-inh 0.117
CYP3a4-sub 0.167
Excretion
CL 8.921
T12 0.362
Toxicity
hERG 0.032
Ames 0.708
ROA 0.467
SkinSen 0.354
Carcinogencity 0.43
EI 0.109
Respiratory 0.328
NR-Aromatase 0.951
Antiviral Prediction
Antiviral Yes
Prediction 0.881466
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A database of all the medicinal plants having PAN India presence.
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