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

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Chemoinformaics analysis of catunaroside C


Physiochemical Properties
Molecular Weight 1105.28 nRot 11
Heavy Atom Molecular Weight 1016.57 nRig 51
Exact Molecular Weight 1104.57 nRing 9
Solubility: LogS -2.947 nHRing 4
Solubility: LogP 2.088 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 165 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 77 No. of Aromatic Carbocycles 0
nHetero 23 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 23 No. of Arom Bond 0
nHA 23 APOL 167.304
nHD 14 BPOL 103.038
Medicinal Chemistry Properties
QED 0.06
Synth 6.841
Natural Product Likeliness 2.069
NR-PPAR-gamma 0.055
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.738
Pgp-sub 0.148
HIA 0.992
CACO-2 -6.218
Distribution
MDCK 0.000263767
BBB 0.052
PPB 0.694731
VDSS -0.01
Metabolism
FU 0.150831
CYP1A2-inh 0
CYP1A2-sub 0.057
CYP2c19-inh 0
CYP2c19-sub 0.11
CYP2c9-inh 0
CYP2c9-sub 0.005
CYP2d6-inh 0.001
CYP2d6-sub 0.05
CYP3a4-inh 0.034
CYP3a4-sub 0.004
Excretion
CL 0.254
T12 0.69
Toxicity
hERG 0.066
Ames 0.076
ROA 0.093
SkinSen 0.029
Carcinogencity 0.007
EI 0.005
Respiratory 0.245
NR-Aromatase 0.727
Antiviral Prediction
Antiviral Yes
Prediction 0.825436
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