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

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Chemoinformaics analysis of CALABARINE


Physiochemical Properties
Molecular Weight 275.352 nRot 1
Heavy Atom Molecular Weight 254.184 nRig 15
Exact Molecular Weight 275.163 nRing 3
Solubility: LogS -3.207 nHRing 2
Solubility: LogP 1.616 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 43.9567
nHD 1 BPOL 27.6613
Medicinal Chemistry Properties
QED 0.848
Synth 3.442
Natural Product Likeliness 1.146
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.688
HIA 0.918
CACO-2 -4.831
Distribution
MDCK 0.0000196
BBB 0.996
PPB 0.376749
VDSS 1.835
Metabolism
FU 0.782528
CYP1A2-inh 0.141
CYP1A2-sub 0.239
CYP2c19-inh 0.07
CYP2c19-sub 0.941
CYP2c9-inh 0.014
CYP2c9-sub 0.2
CYP2d6-inh 0.715
CYP2d6-sub 0.883
CYP3a4-inh 0.014
CYP3a4-sub 0.241
Excretion
CL 6.621
T12 0.643
Toxicity
hERG 0.114
Ames 0.294
ROA 0.992
SkinSen 0.445
Carcinogencity 0.3
EI 0.013
Respiratory 0.868
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.723108
OSADHI

A database of all the medicinal plants having PAN India presence.
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