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

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Chemoinformaics analysis of Ascorbigen


Physiochemical Properties
Molecular Weight 305.286 nRot 2
Heavy Atom Molecular Weight 290.166 nRig 20
Exact Molecular Weight 305.09 nRing 4
Solubility: LogS -2.112 nHRing 3
Solubility: LogP 1.089 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 6 No. of Arom Bond 10
nHA 6 APOL 40.9639
nHD 4 BPOL 19.9581
Medicinal Chemistry Properties
QED 0.554
Synth 4.16
Natural Product Likeliness 1.457
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.038
HIA 0.68
CACO-2 -5.296
Distribution
MDCK 0.00000776
BBB 0.922
PPB 0.535838
VDSS 1.159
Metabolism
FU 0.370341
CYP1A2-inh 0.092
CYP1A2-sub 0.75
CYP2c19-inh 0.064
CYP2c19-sub 0.564
CYP2c9-inh 0.014
CYP2c9-sub 0.347
CYP2d6-inh 0.017
CYP2d6-sub 0.437
CYP3a4-inh 0.042
CYP3a4-sub 0.323
Excretion
CL 3.527
T12 0.225
Toxicity
hERG 0.036
Ames 0.366
ROA 0.625
SkinSen 0.148
Carcinogencity 0.114
EI 0.01
Respiratory 0.023
NR-Aromatase 0.964
Antiviral Prediction
Antiviral Yes
Prediction 0.773499
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A database of all the medicinal plants having PAN India presence.
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