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

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Chemoinformaics analysis of STEPHANINE


Physiochemical Properties
Molecular Weight 309.365 nRot 1
Heavy Atom Molecular Weight 290.213 nRig 24
Exact Molecular Weight 309.137 nRing 5
Solubility: LogS -2.951 nHRing 2
Solubility: LogP 3.443 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 47.9051
nHD 0 BPOL 25.9789
Medicinal Chemistry Properties
QED 0.809
Synth 3.135
Natural Product Likeliness 1.443
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.195
Pgp-sub 0.727
HIA 0.002
CACO-2 -4.697
Distribution
MDCK 0.0000284
BBB 0.988
PPB 0.932839
VDSS 2.46
Metabolism
FU 0.0384763
CYP1A2-inh 0.866
CYP1A2-sub 0.89
CYP2c19-inh 0.456
CYP2c19-sub 0.941
CYP2c9-inh 0.025
CYP2c9-sub 0.776
CYP2d6-inh 0.909
CYP2d6-sub 0.939
CYP3a4-inh 0.718
CYP3a4-sub 0.911
Excretion
CL 14.161
T12 0.22
Toxicity
hERG 0.831
Ames 0.77
ROA 0.777
SkinSen 0.197
Carcinogencity 0.745
EI 0.01
Respiratory 0.92
NR-Aromatase 0.034
Antiviral Prediction
Antiviral Yes
Prediction 0.774266
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A database of all the medicinal plants having PAN India presence.
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