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

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Chemoinformaics analysis of Catunaroside A


Physiochemical Properties
Molecular Weight 929.107 nRot 9
Heavy Atom Molecular Weight 852.499 nRig 45
Exact Molecular Weight 928.503 nRing 8
Solubility: LogS -2.983 nHRing 3
Solubility: LogP 2.351 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 141 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 17 APOL 143.602
nHD 11 BPOL 87.5277
Medicinal Chemistry Properties
QED 0.11
Synth 6.303
Natural Product Likeliness 2.466
NR-PPAR-gamma 0.204
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.979
Pgp-sub 0.006
HIA 0.96
CACO-2 -5.989
Distribution
MDCK 0.0000317
BBB 0.102
PPB 0.793863
VDSS 0.178
Metabolism
FU 0.121205
CYP1A2-inh 0
CYP1A2-sub 0.072
CYP2c19-inh 0.001
CYP2c19-sub 0.088
CYP2c9-inh 0
CYP2c9-sub 0.012
CYP2d6-inh 0.006
CYP2d6-sub 0.068
CYP3a4-inh 0.027
CYP3a4-sub 0.01
Excretion
CL 0.575
T12 0.684
Toxicity
hERG 0.041
Ames 0.086
ROA 0.117
SkinSen 0.043
Carcinogencity 0.012
EI 0.007
Respiratory 0.726
NR-Aromatase 0.729
Antiviral Prediction
Antiviral Yes
Prediction 0.84996
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