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

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Chemoinformaics analysis of CHERATAMINE


Physiochemical Properties
Molecular Weight 606.675 nRot 3
Heavy Atom Molecular Weight 572.403 nRig 43
Exact Molecular Weight 606.237 nRing 8
Solubility: LogS -6.722 nHRing 4
Solubility: LogP 5.207 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 7 No. of Arom Bond 24
nHA 9 APOL 90.605
nHD 1 BPOL 46.507
Medicinal Chemistry Properties
QED 0.29
Synth 5.588
Natural Product Likeliness 1.767
NR-PPAR-gamma 0.043
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.71
HIA 0.005
CACO-2 -5.728
Distribution
MDCK 0.0000273
BBB 0.109
PPB 0.982409
VDSS 0.535
Metabolism
FU 0.0106106
CYP1A2-inh 0.109
CYP1A2-sub 0.949
CYP2c19-inh 0.248
CYP2c19-sub 0.794
CYP2c9-inh 0.176
CYP2c9-sub 0.627
CYP2d6-inh 0.004
CYP2d6-sub 0.896
CYP3a4-inh 0.141
CYP3a4-sub 0.95
Excretion
CL 5.755
T12 0.131
Toxicity
hERG 0.952
Ames 0.188
ROA 0.435
SkinSen 0.398
Carcinogencity 0.042
EI 0.005
Respiratory 0.529
NR-Aromatase 0.422
Antiviral Prediction
Antiviral Yes
Prediction 0.768658
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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