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

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Chemoinformaics analysis of Bufotenine


Physiochemical Properties
Molecular Weight 204.273 nRot 3
Heavy Atom Molecular Weight 188.145 nRig 10
Exact Molecular Weight 204.126 nRing 2
Solubility: LogS -1.491 nHRing 1
Solubility: LogP 1.612 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 33.7107
nHD 2 BPOL 18.3313
Medicinal Chemistry Properties
QED 0.802
Synth 2.125
Natural Product Likeliness 0.194
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.05
HIA 0.006
CACO-2 -4.609
Distribution
MDCK 0.00000635
BBB 0.989
PPB 0.337345
VDSS 2.126
Metabolism
FU 0.685598
CYP1A2-inh 0.145
CYP1A2-sub 0.95
CYP2c19-inh 0.033
CYP2c19-sub 0.595
CYP2c9-inh 0.006
CYP2c9-sub 0.866
CYP2d6-inh 0.656
CYP2d6-sub 0.935
CYP3a4-inh 0.009
CYP3a4-sub 0.161
Excretion
CL 8.603
T12 0.847
Toxicity
hERG 0.127
Ames 0.028
ROA 0.929
SkinSen 0.923
Carcinogencity 0.066
EI 0.106
Respiratory 0.923
NR-Aromatase 0.048
Antiviral Prediction
Antiviral No
Prediction 0.629778
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