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

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Chemoinformaics analysis of Cyclomicrobuxinine


Physiochemical Properties
Molecular Weight 371.565 nRot 2
Heavy Atom Molecular Weight 334.269 nRig 24
Exact Molecular Weight 371.282 nRing 5
Solubility: LogS -4.284 nHRing 0
Solubility: LogP 2.65 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 67.4553
nHD 2 BPOL 38.5567
Medicinal Chemistry Properties
QED 0.719
Synth 5.805
Natural Product Likeliness 3.19
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.026
HIA 0.007
CACO-2 -5.222
Distribution
MDCK 0.00000544
BBB 0.815
PPB 0.463868
VDSS 1.162
Metabolism
FU 0.620152
CYP1A2-inh 0.015
CYP1A2-sub 0.663
CYP2c19-inh 0.034
CYP2c19-sub 0.872
CYP2c9-inh 0.043
CYP2c9-sub 0.092
CYP2d6-inh 0.021
CYP2d6-sub 0.826
CYP3a4-inh 0.922
CYP3a4-sub 0.557
Excretion
CL 8.023
T12 0.121
Toxicity
hERG 0.081
Ames 0.006
ROA 0.87
SkinSen 0.558
Carcinogencity 0.543
EI 0.01
Respiratory 0.98
NR-Aromatase 0.701
Antiviral Prediction
Antiviral No
Prediction 0.695677
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