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

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Chemoinformaics analysis of CELOSIANIN


Physiochemical Properties
Molecular Weight 870.726 nRot 13
Heavy Atom Molecular Weight 832.422 nRig 42
Exact Molecular Weight 870.198 nRing 6
Solubility: LogS -0.432 nHRing 4
Solubility: LogP -1.591 No. of Aliphatic Rings 4
Acid Count 5 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 62 No. of Aromatic Carbocycles 2
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 21 No. of Arom Bond 12
nHA 20 APOL 109.51
nHD 8 BPOL 56.3239
Medicinal Chemistry Properties
QED 0.053
Synth 6.195
Natural Product Likeliness 1.707
NR-PPAR-gamma 0.19
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.995
HIA 0.998
CACO-2 -7.179
Distribution
MDCK 0.000144907
BBB 0.172
PPB 0.60199
VDSS 0.529
Metabolism
FU 0.293189
CYP1A2-inh 0.003
CYP1A2-sub 0.001
CYP2c19-inh 0.006
CYP2c19-sub 0.024
CYP2c9-inh 0.012
CYP2c9-sub 0.096
CYP2d6-inh 0.005
CYP2d6-sub 0.058
CYP3a4-inh 0.016
CYP3a4-sub 0
Excretion
CL 1.368
T12 0.798
Toxicity
hERG 0.015
Ames 0.004
ROA 0.147
SkinSen 0.627
Carcinogencity 0.185
EI 0.003
Respiratory 0.257
NR-Aromatase 0.031
Antiviral Prediction
Antiviral Yes
Prediction 0.746333
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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