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

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Chemoinformaics analysis of Convallamaroside


Physiochemical Properties
Molecular Weight 1211.35 nRot 16
Heavy Atom Molecular Weight 1116.6 nRig 55
Exact Molecular Weight 1210.6 nRing 10
Solubility: LogS -2.742 nHRing 6
Solubility: LogP 0.511 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 178 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 84 No. of Aromatic Carbocycles 0
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 6
No. of Carbon atom 57 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 27 No. of Arom Bond 0
nHA 27 APOL 179.523
nHD 16 BPOL 113.397
Medicinal Chemistry Properties
QED 0.052
Synth 7.391
Natural Product Likeliness 1.808
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.721
HIA 1
CACO-2 -6.541
Distribution
MDCK 0.000446989
BBB 0.085
PPB 0.460082
VDSS -0.306
Metabolism
FU 0.214139
CYP1A2-inh 0
CYP1A2-sub 0.066
CYP2c19-inh 0.002
CYP2c19-sub 0.058
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.032
CYP3a4-inh 0.008
CYP3a4-sub 0.002
Excretion
CL -0.136
T12 0.841
Toxicity
hERG 0.621
Ames 0.093
ROA 0.105
SkinSen 0.918
Carcinogencity 0.096
EI 0.008
Respiratory 0.97
NR-Aromatase 0.343
Antiviral Prediction
Antiviral Yes
Prediction 0.850236
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