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

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Chemoinformaics analysis of Cyanin


Physiochemical Properties
Molecular Weight 611.529 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 7
Exact Molecular Weight 611.161 nRing 5
Solubility: LogS -1.127 nHRing 3
Solubility: LogP 1.24 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 15 APOL 78.5926
nHD 11 BPOL 39.7794
Medicinal Chemistry Properties
QED 0.595
Synth 1.42
Natural Product Likeliness 0.141
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.01
HIA 0.005
CACO-2 -4.411
Distribution
MDCK 0.000019
BBB 0.218
PPB 0.632693
VDSS 0.675
Metabolism
FU 0.337795
CYP1A2-inh 0.942
CYP1A2-sub 0.55
CYP2c19-inh 0.565
CYP2c19-sub 0.085
CYP2c9-inh 0.135
CYP2c9-sub 0.897
CYP2d6-inh 0.08
CYP2d6-sub 0.708
CYP3a4-inh 0.083
CYP3a4-sub 0.282
Excretion
CL 9.422
T12 0.877
Toxicity
hERG 0.04
Ames 0.066
ROA 0.538
SkinSen 0.283
Carcinogencity 0.638
EI 0.994
Respiratory 0.295
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.808284
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A database of all the medicinal plants having PAN India presence.
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