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

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Chemoinformaics analysis of CELTISINE


Physiochemical Properties
Molecular Weight 313.353 nRot 1
Heavy Atom Molecular Weight 294.201 nRig 21
Exact Molecular Weight 313.131 nRing 4
Solubility: LogS -2.013 nHRing 2
Solubility: LogP 2.257 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 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 4 No. of Arom Bond 12
nHA 5 APOL 47.0371
nHD 2 BPOL 24.2429
Medicinal Chemistry Properties
QED 0.847
Synth 3.154
Natural Product Likeliness 1.647
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.287
HIA 0.008
CACO-2 -4.834
Distribution
MDCK 0.0000185
BBB 0.702
PPB 0.661069
VDSS 1.383
Metabolism
FU 0.207549
CYP1A2-inh 0.793
CYP1A2-sub 0.937
CYP2c19-inh 0.08
CYP2c19-sub 0.696
CYP2c9-inh 0.034
CYP2c9-sub 0.607
CYP2d6-inh 0.276
CYP2d6-sub 0.919
CYP3a4-inh 0.024
CYP3a4-sub 0.887
Excretion
CL 14.094
T12 0.793
Toxicity
hERG 0.513
Ames 0.31
ROA 0.873
SkinSen 0.936
Carcinogencity 0.246
EI 0.016
Respiratory 0.859
NR-Aromatase 0.045
Antiviral Prediction
Antiviral Yes
Prediction 0.796623
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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