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

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Chemoinformaics analysis of Asperoside


Physiochemical Properties
Molecular Weight 1195.35 nRot 16
Heavy Atom Molecular Weight 1100.6 nRig 54
Exact Molecular Weight 1194.6 nRing 10
Solubility: LogS -1.308 nHRing 6
Solubility: LogP -0.996 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 177 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 83 No. of Aromatic Carbocycles 0
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 6
No. of Carbon atom 57 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 26 No. of Arom Bond 0
nHA 26 APOL 178.721
nHD 15 BPOL 113.397
Medicinal Chemistry Properties
QED 0.068
Synth 7.243
Natural Product Likeliness 1.943
NR-PPAR-gamma 0.177
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.857
Pgp-sub 0.116
HIA 1
CACO-2 -6.214
Distribution
MDCK 0.000846422
BBB 0.091
PPB 0.397572
VDSS -0.505
Metabolism
FU 0.104777
CYP1A2-inh 0
CYP1A2-sub 0.04
CYP2c19-inh 0
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.033
CYP2d6-inh 0
CYP2d6-sub 0.071
CYP3a4-inh 0.001
CYP3a4-sub 0.004
Excretion
CL -0.248
T12 0.017
Toxicity
hERG 0.008
Ames 0.059
ROA 0.972
SkinSen 0
Carcinogencity 0.037
EI 0.001
Respiratory 0.008
NR-Aromatase 0.592
Antiviral Prediction
Antiviral Yes
Prediction 0.874689
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