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

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Chemoinformaics analysis of Cathine


Physiochemical Properties
Molecular Weight 151.209 nRot 2
Heavy Atom Molecular Weight 138.105 nRig 6
Exact Molecular Weight 151.1 nRing 1
Solubility: LogS -0.798 nHRing 0
Solubility: LogP 1.048 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 25.6003
nHD 2 BPOL 12.4717
Medicinal Chemistry Properties
QED 0.664
Synth 2.459
Natural Product Likeliness 0.574
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.922
HIA 0.011
CACO-2 -5.143
Distribution
MDCK 0.000079
BBB 0.294
PPB 0.179165
VDSS 2.078
Metabolism
FU 0.753771
CYP1A2-inh 0.333
CYP1A2-sub 0.099
CYP2c19-inh 0.03
CYP2c19-sub 0.618
CYP2c9-inh 0.006
CYP2c9-sub 0.063
CYP2d6-inh 0.5
CYP2d6-sub 0.802
CYP3a4-inh 0.019
CYP3a4-sub 0.3
Excretion
CL 9.579
T12 0.347
Toxicity
hERG 0.059
Ames 0.017
ROA 0.748
SkinSen 0.123
Carcinogencity 0.067
EI 0.455
Respiratory 0.757
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.910573
OSADHI

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