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

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Chemoinformaics analysis of Anguivioside XV


Physiochemical Properties
Molecular Weight 1047.19 nRot 16
Heavy Atom Molecular Weight 964.539 nRig 46
Exact Molecular Weight 1046.53 nRing 8
Solubility: LogS -1.064 nHRing 4
Solubility: LogP -0.475 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 155 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 73 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 4
No. of Carbon atom 51 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 157.491
nHD 12 BPOL 97.887
Medicinal Chemistry Properties
QED 0.075
Synth 6.717
Natural Product Likeliness 1.844
NR-PPAR-gamma 0.491
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.978
Pgp-sub 0.116
HIA 0.998
CACO-2 -6.033
Distribution
MDCK 0.000442551
BBB 0.091
PPB 0.612448
VDSS -0.137
Metabolism
FU 0.114225
CYP1A2-inh 0
CYP1A2-sub 0.045
CYP2c19-inh 0
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.047
CYP2d6-inh 0
CYP2d6-sub 0.089
CYP3a4-inh 0.001
CYP3a4-sub 0.006
Excretion
CL 0.652
T12 0.045
Toxicity
hERG 0.005
Ames 0.073
ROA 0.997
SkinSen 0
Carcinogencity 0.035
EI 0.001
Respiratory 0.005
NR-Aromatase 0.809
Antiviral Prediction
Antiviral Yes
Prediction 0.842785
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