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

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Chemoinformaics analysis of FRUIT-ACIDS


Physiochemical Properties
Molecular Weight 272.209 nRot 5
Heavy Atom Molecular Weight 260.113 nRig 8
Exact Molecular Weight 272.053 nRing 1
Solubility: LogS -1.106 nHRing 0
Solubility: LogP -0.438 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 6 APOL 32.7875
nHD 6 BPOL 13.7745
Medicinal Chemistry Properties
QED 0.211
Synth 3.374
Natural Product Likeliness 0.832
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.534
HIA 0.16
CACO-2 -6.233
Distribution
MDCK 0.003477
BBB 0.228
PPB 0.538137
VDSS 0.525
Metabolism
FU 0.548368
CYP1A2-inh 0.008
CYP1A2-sub 0.088
CYP2c19-inh 0.028
CYP2c19-sub 0.055
CYP2c9-inh 0.017
CYP2c9-sub 0.283
CYP2d6-inh 0.003
CYP2d6-sub 0.145
CYP3a4-inh 0.028
CYP3a4-sub 0.017
Excretion
CL 1.334
T12 0.909
Toxicity
hERG 0.006
Ames 0.053
ROA 0.046
SkinSen 0.2
Carcinogencity 0.056
EI 0.542
Respiratory 0.068
NR-Aromatase 0.036
Antiviral Prediction
Antiviral No
Prediction 0.568049
OSADHI

A database of all the medicinal plants having PAN India presence.
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