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

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Chemoinformaics analysis of (-)-ROEMEROLINE


Physiochemical Properties
Molecular Weight 295.338 nRot 0
Heavy Atom Molecular Weight 278.202 nRig 24
Exact Molecular Weight 295.121 nRing 5
Solubility: LogS -1.845 nHRing 2
Solubility: LogP 2.722 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 44.9015
nHD 1 BPOL 22.2365
Medicinal Chemistry Properties
QED 0.811
Synth 3.188
Natural Product Likeliness 1.852
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.163
HIA 0.003
CACO-2 -4.68
Distribution
MDCK 0.0000229
BBB 0.985
PPB 0.836381
VDSS 2.579
Metabolism
FU 0.088921
CYP1A2-inh 0.923
CYP1A2-sub 0.675
CYP2c19-inh 0.289
CYP2c19-sub 0.772
CYP2c9-inh 0.029
CYP2c9-sub 0.674
CYP2d6-inh 0.933
CYP2d6-sub 0.929
CYP3a4-inh 0.489
CYP3a4-sub 0.759
Excretion
CL 17.721
T12 0.416
Toxicity
hERG 0.678
Ames 0.806
ROA 0.614
SkinSen 0.527
Carcinogencity 0.662
EI 0.01
Respiratory 0.722
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.80235
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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