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

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Chemoinformaics analysis of cis-Scirpusin A


Physiochemical Properties
Molecular Weight 470.477 nRot 4
Heavy Atom Molecular Weight 448.301 nRig 29
Exact Molecular Weight 470.137 nRing 5
Solubility: LogS -3.496 nHRing 1
Solubility: LogP 4.174 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 4
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 24
No. of Oxygen atom 7 No. of Arom Bond 24
nHA 7 APOL 67.0434
nHD 6 BPOL 23.8066
Medicinal Chemistry Properties
QED 0.175
Synth 3.642
Natural Product Likeliness 1.493
NR-PPAR-gamma 0.922
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.627
Pgp-sub 0.001
HIA 0.195
CACO-2 -5.911
Distribution
MDCK 0.00000718
BBB 0.012
PPB 0.978356
VDSS 0.67
Metabolism
FU 0.0249595
CYP1A2-inh 0.699
CYP1A2-sub 0.285
CYP2c19-inh 0.697
CYP2c19-sub 0.048
CYP2c9-inh 0.785
CYP2c9-sub 0.981
CYP2d6-inh 0.278
CYP2d6-sub 0.912
CYP3a4-inh 0.71
CYP3a4-sub 0.186
Excretion
CL 13.88
T12 0.751
Toxicity
hERG 0.204
Ames 0.313
ROA 0.354
SkinSen 0.962
Carcinogencity 0.068
EI 0.899
Respiratory 0.1
NR-Aromatase 0.955
Antiviral Prediction
Antiviral Yes
Prediction 0.71323
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