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

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Chemoinformaics analysis of catunaroside H


Physiochemical Properties
Molecular Weight 1121.27 nRot 12
Heavy Atom Molecular Weight 1032.57 nRig 51
Exact Molecular Weight 1120.57 nRing 9
Solubility: LogS -2.682 nHRing 4
Solubility: LogP 1.532 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 166 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 78 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 88 No. of Saturated Hetero Cycles 4
No. of Carbon atom 54 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 24 No. of Arom Bond 0
nHA 24 APOL 168.106
nHD 15 BPOL 103.038
Medicinal Chemistry Properties
QED 0.052
Synth 6.852
Natural Product Likeliness 1.897
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.835
Pgp-sub 0.127
HIA 0.997
CACO-2 -6.393
Distribution
MDCK 0.000259202
BBB 0.098
PPB 0.634421
VDSS 0.003
Metabolism
FU 0.147926
CYP1A2-inh 0
CYP1A2-sub 0.039
CYP2c19-inh 0
CYP2c19-sub 0.072
CYP2c9-inh 0
CYP2c9-sub 0.004
CYP2d6-inh 0
CYP2d6-sub 0.044
CYP3a4-inh 0.028
CYP3a4-sub 0.003
Excretion
CL 0.253
T12 0.754
Toxicity
hERG 0.107
Ames 0.062
ROA 0.079
SkinSen 0.019
Carcinogencity 0.007
EI 0.005
Respiratory 0.05
NR-Aromatase 0.695
Antiviral Prediction
Antiviral Yes
Prediction 0.823567
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