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

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Chemoinformaics analysis of STEPHASUNOLINE


Physiochemical Properties
Molecular Weight 377.437 nRot 3
Heavy Atom Molecular Weight 350.221 nRig 22
Exact Molecular Weight 377.184 nRing 5
Solubility: LogS -1.949 nHRing 2
Solubility: LogP 1.148 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 57.3154
nHD 2 BPOL 35.7406
Medicinal Chemistry Properties
QED 0.812
Synth 6.011
Natural Product Likeliness 2.712
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.915
HIA 0.041
CACO-2 -5.061
Distribution
MDCK 0.0000176
BBB 0.984
PPB 0.282444
VDSS 1.887
Metabolism
FU 0.549704
CYP1A2-inh 0.012
CYP1A2-sub 0.959
CYP2c19-inh 0.017
CYP2c19-sub 0.958
CYP2c9-inh 0.011
CYP2c9-sub 0.262
CYP2d6-inh 0.004
CYP2d6-sub 0.74
CYP3a4-inh 0.03
CYP3a4-sub 0.947
Excretion
CL 7.559
T12 0.135
Toxicity
hERG 0.231
Ames 0.511
ROA 0.899
SkinSen 0.154
Carcinogencity 0.431
EI 0.008
Respiratory 0.959
NR-Aromatase 0.869
Antiviral Prediction
Antiviral No
Prediction 0.553544
OSADHI

A database of all the medicinal plants having PAN India presence.
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