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

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Chemoinformaics analysis of Asiaticoside


Physiochemical Properties
Molecular Weight 959.133 nRot 9
Heavy Atom Molecular Weight 880.509 nRig 45
Exact Molecular Weight 958.514 nRing 8
Solubility: LogS -2.296 nHRing 3
Solubility: LogP -0.23 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 145 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 67 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 19 APOL 147.408
nHD 12 BPOL 89.5341
Medicinal Chemistry Properties
QED 0.097
Synth 6.502
Natural Product Likeliness 2.605
NR-PPAR-gamma 0.473
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.324
Pgp-sub 0.071
HIA 0.997
CACO-2 -6.173
Distribution
MDCK 0.000277475
BBB 0.101
PPB 0.797045
VDSS 0.088
Metabolism
FU 0.0962963
CYP1A2-inh 0
CYP1A2-sub 0.132
CYP2c19-inh 0
CYP2c19-sub 0.221
CYP2c9-inh 0
CYP2c9-sub 0.04
CYP2d6-inh 0
CYP2d6-sub 0.072
CYP3a4-inh 0.015
CYP3a4-sub 0.025
Excretion
CL 0.66
T12 0.02
Toxicity
hERG 0.002
Ames 0.081
ROA 0.523
SkinSen 0
Carcinogencity 0.025
EI 0.001
Respiratory 0.026
NR-Aromatase 0.805
Antiviral Prediction
Antiviral Yes
Prediction 0.84996
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