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

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Chemoinformaics analysis of Scillaren A


Physiochemical Properties
Molecular Weight 692.799 nRot 6
Heavy Atom Molecular Weight 640.383 nRig 39
Exact Molecular Weight 692.341 nRing 7
Solubility: LogS -3.493 nHRing 3
Solubility: LogP 1.751 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 101 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 105.219
nHD 7 BPOL 61.7148
Medicinal Chemistry Properties
QED 0.207
Synth 5.571
Natural Product Likeliness 2.494
NR-PPAR-gamma 0.801
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.587
Pgp-sub 0.999
HIA 0.994
CACO-2 -6.038
Distribution
MDCK 0.0000443
BBB 0.079
PPB 0.796282
VDSS 0.639
Metabolism
FU 0.0972476
CYP1A2-inh 0.006
CYP1A2-sub 0.643
CYP2c19-inh 0.007
CYP2c19-sub 0.361
CYP2c9-inh 0.012
CYP2c9-sub 0.038
CYP2d6-inh 0.01
CYP2d6-sub 0.131
CYP3a4-inh 0.078
CYP3a4-sub 0.104
Excretion
CL 0.926
T12 0.627
Toxicity
hERG 0.207
Ames 0.075
ROA 0.715
SkinSen 0.109
Carcinogencity 0.739
EI 0.009
Respiratory 0.953
NR-Aromatase 0.889
Antiviral Prediction
Antiviral Yes
Prediction 0.846483
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