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

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Chemoinformaics analysis of anomolin


Physiochemical Properties
Molecular Weight 426.465 nRot 5
Heavy Atom Molecular Weight 400.257 nRig 21
Exact Molecular Weight 426.168 nRing 3
Solubility: LogS -3.254 nHRing 2
Solubility: LogP 3.087 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 63.0306
nHD 0 BPOL 34.6282
Medicinal Chemistry Properties
QED 0.237
Synth 4.316
Natural Product Likeliness 2.168
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.926
Pgp-sub 0
HIA 0.01
CACO-2 -4.71
Distribution
MDCK 0.0000158
BBB 0.021
PPB 0.93733
VDSS 1.219
Metabolism
FU 0.0428695
CYP1A2-inh 0.48
CYP1A2-sub 0.71
CYP2c19-inh 0.918
CYP2c19-sub 0.323
CYP2c9-inh 0.904
CYP2c9-sub 0.241
CYP2d6-inh 0.806
CYP2d6-sub 0.241
CYP3a4-inh 0.904
CYP3a4-sub 0.476
Excretion
CL 3.87
T12 0.552
Toxicity
hERG 0.855
Ames 0.102
ROA 0.709
SkinSen 0.745
Carcinogencity 0.97
EI 0.008
Respiratory 0.93
NR-Aromatase 0.161
Antiviral Prediction
Antiviral Yes
Prediction 0.70462
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A database of all the medicinal plants having PAN India presence.
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