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

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Chemoinformaics analysis of CEPHAELINE


Physiochemical Properties
Molecular Weight 466.622 nRot 6
Heavy Atom Molecular Weight 428.318 nRig 27
Exact Molecular Weight 466.283 nRing 5
Solubility: LogS -2.746 nHRing 3
Solubility: LogP 3.74 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 6 APOL 77.5061
nHD 2 BPOL 45.6099
Medicinal Chemistry Properties
QED 0.647
Synth 3.986
Natural Product Likeliness 1.219
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.721
Pgp-sub 0.287
HIA 0.005
CACO-2 -5.171
Distribution
MDCK 0.00000879
BBB 0.489
PPB 0.812431
VDSS 1.913
Metabolism
FU 0.0964665
CYP1A2-inh 0.024
CYP1A2-sub 0.925
CYP2c19-inh 0.042
CYP2c19-sub 0.947
CYP2c9-inh 0.004
CYP2c9-sub 0.232
CYP2d6-inh 0.436
CYP2d6-sub 0.947
CYP3a4-inh 0.092
CYP3a4-sub 0.928
Excretion
CL 8
T12 0.52
Toxicity
hERG 0.929
Ames 0.066
ROA 0.322
SkinSen 0.433
Carcinogencity 0.018
EI 0.006
Respiratory 0.763
NR-Aromatase 0.121
Antiviral Prediction
Antiviral Yes
Prediction 0.908343
OSADHI

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

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