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

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Chemoinformaics analysis of TABERNAMINE


Physiochemical Properties
Molecular Weight 616.85 nRot 3
Heavy Atom Molecular Weight 568.466 nRig 46
Exact Molecular Weight 616.378 nRing 10
Solubility: LogS -5.221 nHRing 6
Solubility: LogP 6.789 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 94 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 6 No. Saturated Carbocycles 1
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 40 No. of Saturated Rings 4
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 2 No. of Arom Bond 20
nHA 4 APOL 104.81
nHD 2 BPOL 55.3179
Medicinal Chemistry Properties
QED 0.19
Synth 6.328
Natural Product Likeliness 1.425
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.223
HIA 0.004
CACO-2 -5.188
Distribution
MDCK 0.00000883
BBB 0.621
PPB 0.967515
VDSS 3.052
Metabolism
FU 0.0451579
CYP1A2-inh 0.029
CYP1A2-sub 0.976
CYP2c19-inh 0.234
CYP2c19-sub 0.969
CYP2c9-inh 0.058
CYP2c9-sub 0.632
CYP2d6-inh 0.876
CYP2d6-sub 0.927
CYP3a4-inh 0.409
CYP3a4-sub 0.943
Excretion
CL 5.41
T12 0.012
Toxicity
hERG 0.963
Ames 0.075
ROA 0.985
SkinSen 0.02
Carcinogencity 0.132
EI 0.004
Respiratory 0.973
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.895018
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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