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

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Chemoinformaics analysis of NEOCEPHAELINE


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 -2.87 nHRing 3
Solubility: LogP 3.755 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 4.052
Natural Product Likeliness 1.231
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.841
Pgp-sub 0.522
HIA 0.005
CACO-2 -5.082
Distribution
MDCK 0.0000111
BBB 0.563
PPB 0.90509
VDSS 2.402
Metabolism
FU 0.0710449
CYP1A2-inh 0.018
CYP1A2-sub 0.932
CYP2c19-inh 0.049
CYP2c19-sub 0.956
CYP2c9-inh 0.006
CYP2c9-sub 0.33
CYP2d6-inh 0.513
CYP2d6-sub 0.944
CYP3a4-inh 0.086
CYP3a4-sub 0.931
Excretion
CL 6.55
T12 0.48
Toxicity
hERG 0.939
Ames 0.038
ROA 0.394
SkinSen 0.489
Carcinogencity 0.02
EI 0.006
Respiratory 0.745
NR-Aromatase 0.449
Antiviral Prediction
Antiviral Yes
Prediction 0.89975
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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