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

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Chemoinformaics analysis of IBOGAINE


Physiochemical Properties
Molecular Weight 310.441 nRot 2
Heavy Atom Molecular Weight 284.233 nRig 23
Exact Molecular Weight 310.204 nRing 6
Solubility: LogS -4.289 nHRing 4
Solubility: LogP 4.128 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 53.7386
nHD 1 BPOL 30.0994
Medicinal Chemistry Properties
QED 0.91
Synth 4.905
Natural Product Likeliness 0.997
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.993
Pgp-sub 0.959
HIA 0.003
CACO-2 -4.868
Distribution
MDCK 0.00000973
BBB 0.983
PPB 0.920262
VDSS 2.327
Metabolism
FU 0.0746058
CYP1A2-inh 0.633
CYP1A2-sub 0.97
CYP2c19-inh 0.448
CYP2c19-sub 0.903
CYP2c9-inh 0.09
CYP2c9-sub 0.702
CYP2d6-inh 0.902
CYP2d6-sub 0.932
CYP3a4-inh 0.258
CYP3a4-sub 0.833
Excretion
CL 7.662
T12 0.369
Toxicity
hERG 0.932
Ames 0.254
ROA 0.925
SkinSen 0.064
Carcinogencity 0.325
EI 0.024
Respiratory 0.963
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.644944
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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