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

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Chemoinformaics analysis of SAROTHRALIN


Physiochemical Properties
Molecular Weight 534.605 nRot 9
Heavy Atom Molecular Weight 500.333 nRig 24
Exact Molecular Weight 534.225 nRing 3
Solubility: LogS -2.529 nHRing 0
Solubility: LogP 4.723 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 73 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 80.857
nHD 4 BPOL 38.449
Medicinal Chemistry Properties
QED 0.274
Synth 4.07
Natural Product Likeliness 1.633
NR-PPAR-gamma 0.715
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.879
Pgp-sub 0.929
HIA 0.029
CACO-2 -4.775
Distribution
MDCK 0.0000225
BBB 0.018
PPB 0.987368
VDSS 0.519
Metabolism
FU 0.00876424
CYP1A2-inh 0.225
CYP1A2-sub 0.507
CYP2c19-inh 0.407
CYP2c19-sub 0.202
CYP2c9-inh 0.936
CYP2c9-sub 0.928
CYP2d6-inh 0.458
CYP2d6-sub 0.115
CYP3a4-inh 0.798
CYP3a4-sub 0.672
Excretion
CL 12.779
T12 0.149
Toxicity
hERG 0.026
Ames 0.018
ROA 0.998
SkinSen 0.134
Carcinogencity 0.197
EI 0.28
Respiratory 0.366
NR-Aromatase 0.296
Antiviral Prediction
Antiviral Yes
Prediction 0.897495
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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