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

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Chemoinformaics analysis of (-)-PSEUDOEPHEDRINE


Physiochemical Properties
Molecular Weight 165.236 nRot 3
Heavy Atom Molecular Weight 150.116 nRig 6
Exact Molecular Weight 165.115 nRing 1
Solubility: LogS -0.766 nHRing 0
Solubility: LogP 1.032 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 28.6039
nHD 2 BPOL 15.6181
Medicinal Chemistry Properties
QED 0.708
Synth 2.567
Natural Product Likeliness 0.43
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.015
CACO-2 -4.869
Distribution
MDCK 0.0000446
BBB 0.275
PPB 0.102589
VDSS 3.054
Metabolism
FU 0.804603
CYP1A2-inh 0.107
CYP1A2-sub 0.412
CYP2c19-inh 0.041
CYP2c19-sub 0.925
CYP2c9-inh 0.006
CYP2c9-sub 0.236
CYP2d6-inh 0.473
CYP2d6-sub 0.873
CYP3a4-inh 0.01
CYP3a4-sub 0.454
Excretion
CL 9.453
T12 0.492
Toxicity
hERG 0.057
Ames 0.01
ROA 0.596
SkinSen 0.079
Carcinogencity 0.027
EI 0.011
Respiratory 0.786
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.893155
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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