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

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Chemoinformaics analysis of Schisantherin B


Physiochemical Properties
Molecular Weight 514.571 nRot 6
Heavy Atom Molecular Weight 480.299 nRig 24
Exact Molecular Weight 514.22 nRing 4
Solubility: LogS -4.801 nHRing 1
Solubility: LogP 4.041 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 76.649
nHD 1 BPOL 47.129
Medicinal Chemistry Properties
QED 0.437
Synth 4.139
Natural Product Likeliness 2.263
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.614
Distribution
MDCK 0.0000277
BBB 0.05
PPB 0.743031
VDSS 0.954
Metabolism
FU 0.177762
CYP1A2-inh 0.124
CYP1A2-sub 0.983
CYP2c19-inh 0.952
CYP2c19-sub 0.885
CYP2c9-inh 0.823
CYP2c9-sub 0.866
CYP2d6-inh 0.183
CYP2d6-sub 0.716
CYP3a4-inh 0.94
CYP3a4-sub 0.834
Excretion
CL 7.723
T12 0.091
Toxicity
hERG 0.08
Ames 0.03
ROA 0.135
SkinSen 0.234
Carcinogencity 0.137
EI 0.287
Respiratory 0.829
NR-Aromatase 0.748
Antiviral Prediction
Antiviral Yes
Prediction 0.924146
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