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

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Chemoinformaics analysis of EPHEDRADINE-B


Physiochemical Properties
Molecular Weight 522.646 nRot 2
Heavy Atom Molecular Weight 484.342 nRig 38
Exact Molecular Weight 522.284 nRing 5
Solubility: LogS -2.428 nHRing 3
Solubility: LogP 0.274 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 7 APOL 82.1781
nHD 4 BPOL 46.7499
Medicinal Chemistry Properties
QED 0.48
Synth 5.547
Natural Product Likeliness 1.083
NR-PPAR-gamma 0.039
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.488
Pgp-sub 0.966
HIA 0.838
CACO-2 -5.76
Distribution
MDCK 0.00000455
BBB 0.572
PPB 0.542797
VDSS 2.25
Metabolism
FU 0.620366
CYP1A2-inh 0.008
CYP1A2-sub 0.104
CYP2c19-inh 0.038
CYP2c19-sub 0.716
CYP2c9-inh 0.044
CYP2c9-sub 0.091
CYP2d6-inh 0.183
CYP2d6-sub 0.505
CYP3a4-inh 0.496
CYP3a4-sub 0.909
Excretion
CL 4.213
T12 0.231
Toxicity
hERG 0.504
Ames 0.706
ROA 0.368
SkinSen 0.566
Carcinogencity 0.032
EI 0.004
Respiratory 0.507
NR-Aromatase 0.385
Antiviral Prediction
Antiviral Yes
Prediction 0.92909
OSADHI

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