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

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Chemoinformaics analysis of Caratuberside C


Physiochemical Properties
Molecular Weight 945.153 nRot 13
Heavy Atom Molecular Weight 868.545 nRig 46
Exact Molecular Weight 944.513 nRing 8
Solubility: LogS -5.499 nHRing 3
Solubility: LogP 5.362 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 143 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 67 No. of Aromatic Carbocycles 1
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 3
No. of Carbon atom 51 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 16 No. of Arom Bond 6
nHA 16 APOL 148.678
nHD 3 BPOL 97.0757
Medicinal Chemistry Properties
QED 0.168
Synth 6.323
Natural Product Likeliness 2.085
NR-PPAR-gamma 0.915
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.56
Pgp-sub 0.999
HIA 0.006
CACO-2 -5.203
Distribution
MDCK 0.000302622
BBB 0.006
PPB 0.790442
VDSS 0.747
Metabolism
FU 0.08162
CYP1A2-inh 0.001
CYP1A2-sub 0.611
CYP2c19-inh 0.006
CYP2c19-sub 0.561
CYP2c9-inh 0.053
CYP2c9-sub 0.002
CYP2d6-inh 0.012
CYP2d6-sub 0.077
CYP3a4-inh 0.497
CYP3a4-sub 0.903
Excretion
CL 2.487
T12 0.076
Toxicity
hERG 0.959
Ames 0.864
ROA 0.857
SkinSen 0.418
Carcinogencity 0.241
EI 0.007
Respiratory 0.938
NR-Aromatase 0.81
Antiviral Prediction
Antiviral Yes
Prediction 0.88136
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