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

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Chemoinformaics analysis of CATHARTICIN


Physiochemical Properties
Molecular Weight 754.691 nRot 9
Heavy Atom Molecular Weight 712.355 nRig 36
Exact Molecular Weight 754.232 nRing 6
Solubility: LogS -3.757 nHRing 4
Solubility: LogP -0.667 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 3
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 19 No. of Arom Bond 17
nHA 19 APOL 100.023
nHD 10 BPOL 56.8907
Medicinal Chemistry Properties
QED 0.11
Synth 5.296
Natural Product Likeliness 1.73
NR-PPAR-gamma 0.95
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.993
HIA 0.967
CACO-2 -6.29
Distribution
MDCK 0.000129086
BBB 0.176
PPB 0.7168
VDSS 0.53
Metabolism
FU 0.236054
CYP1A2-inh 0.002
CYP1A2-sub 0.032
CYP2c19-inh 0.008
CYP2c19-sub 0.071
CYP2c9-inh 0
CYP2c9-sub 0.413
CYP2d6-inh 0.003
CYP2d6-sub 0.166
CYP3a4-inh 0.005
CYP3a4-sub 0.004
Excretion
CL 1.025
T12 0.163
Toxicity
hERG 0.011
Ames 0.601
ROA 0.032
SkinSen 0.006
Carcinogencity 0.143
EI 0.004
Respiratory 0.007
NR-Aromatase 0.949
Antiviral Prediction
Antiviral Yes
Prediction 0.792765
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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