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

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Chemoinformaics analysis of Aspidinol


Physiochemical Properties
Molecular Weight 224.256 nRot 4
Heavy Atom Molecular Weight 208.128 nRig 7
Exact Molecular Weight 224.105 nRing 1
Solubility: LogS -3.445 nHRing 0
Solubility: LogP 3.5 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 33.9167
nHD 2 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.77
Synth 2.337
Natural Product Likeliness 1.311
NR-PPAR-gamma 0.91
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.009
HIA 0.01
CACO-2 -4.667
Distribution
MDCK 0.0000158
BBB 0.207
PPB 0.957735
VDSS 0.85
Metabolism
FU 0.0326271
CYP1A2-inh 0.942
CYP1A2-sub 0.935
CYP2c19-inh 0.33
CYP2c19-sub 0.605
CYP2c9-inh 0.406
CYP2c9-sub 0.817
CYP2d6-inh 0.609
CYP2d6-sub 0.624
CYP3a4-inh 0.232
CYP3a4-sub 0.22
Excretion
CL 11.227
T12 0.622
Toxicity
hERG 0.017
Ames 0.279
ROA 0.385
SkinSen 0.781
Carcinogencity 0.194
EI 0.95
Respiratory 0.676
NR-Aromatase 0.203
Antiviral Prediction
Antiviral No
Prediction 0.627383
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A database of all the medicinal plants having PAN India presence.
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