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

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Chemoinformaics analysis of 5-desgalloylstachyurin


Physiochemical Properties
Molecular Weight 784.544 nRot 1
Heavy Atom Molecular Weight 760.352 nRig 47
Exact Molecular Weight 784.076 nRing 8
Solubility: LogS -3.609 nHRing 4
Solubility: LogP 0.935 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 56 No. of Aromatic Carbocycles 4
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 22 No. of Arom Bond 24
nHA 22 APOL 90.427
nHD 14 BPOL 34.493
Medicinal Chemistry Properties
QED 0.07
Synth 6.559
Natural Product Likeliness 1.118
NR-PPAR-gamma 0.051
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.163
Pgp-sub 0.001
HIA 1
CACO-2 -7.079
Distribution
MDCK 0.00000406
BBB 0
PPB 0.86686
VDSS 0.483
Metabolism
FU 0.381776
CYP1A2-inh 0.023
CYP1A2-sub 0.005
CYP2c19-inh 0.004
CYP2c19-sub 0.023
CYP2c9-inh 0.144
CYP2c9-sub 0.02
CYP2d6-inh 0
CYP2d6-sub 0.069
CYP3a4-inh 0.004
CYP3a4-sub 0.002
Excretion
CL 6.388
T12 0.95
Toxicity
hERG 0.015
Ames 0.08
ROA 0
SkinSen 0.921
Carcinogencity 0.003
EI 0.895
Respiratory 0.001
NR-Aromatase 0.047
Antiviral Prediction
Antiviral Yes
Prediction 0.77771
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