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

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Chemoinformaics analysis of BETA-CROCETIN


Physiochemical Properties
Molecular Weight 342.435 nRot 8
Heavy Atom Molecular Weight 316.227 nRig 9
Exact Molecular Weight 342.183 nRing 0
Solubility: LogS -4.061 nHRing 0
Solubility: LogP 5.464 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 55.6146
nHD 1 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.394
Synth 3.405
Natural Product Likeliness 1.62
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.714
Pgp-sub 0.01
HIA 0.065
CACO-2 -4.828
Distribution
MDCK 0.0000211
BBB 0.089
PPB 0.891627
VDSS 1.401
Metabolism
FU 0.0672897
CYP1A2-inh 0.169
CYP1A2-sub 0.919
CYP2c19-inh 0.056
CYP2c19-sub 0.587
CYP2c9-inh 0.264
CYP2c9-sub 0.746
CYP2d6-inh 0.177
CYP2d6-sub 0.899
CYP3a4-inh 0.001
CYP3a4-sub 0.196
Excretion
CL 0.618
T12 0.866
Toxicity
hERG 0.46
Ames 0.947
ROA 0.662
SkinSen 0.982
Carcinogencity 0.119
EI 0.071
Respiratory 0.629
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.627859
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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