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

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Chemoinformaics analysis of Cardenolide B-3


Physiochemical Properties
Molecular Weight 856.956 nRot 10
Heavy Atom Molecular Weight 792.444 nRig 45
Exact Molecular Weight 856.409 nRing 9
Solubility: LogS -2.008 nHRing 5
Solubility: LogP -0.611 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 124 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 60 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 4
No. of Carbon atom 42 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 18 APOL 127.251
nHD 8 BPOL 80.6973
Medicinal Chemistry Properties
QED 0.11
Synth 6.81
Natural Product Likeliness 2.553
NR-PPAR-gamma 0.88
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.047
Pgp-sub 0.13
HIA 0.987
CACO-2 -6.225
Distribution
MDCK 0.000143011
BBB 0.089
PPB 0.797375
VDSS 0.109
Metabolism
FU 0.189613
CYP1A2-inh 0
CYP1A2-sub 0.203
CYP2c19-inh 0.001
CYP2c19-sub 0.13
CYP2c9-inh 0
CYP2c9-sub 0.037
CYP2d6-inh 0
CYP2d6-sub 0.125
CYP3a4-inh 0.012
CYP3a4-sub 0.051
Excretion
CL 0.34
T12 0.031
Toxicity
hERG 0.44
Ames 0.115
ROA 0.988
SkinSen 0.022
Carcinogencity 0.141
EI 0.002
Respiratory 0.96
NR-Aromatase 0.911
Antiviral Prediction
Antiviral Yes
Prediction 0.789495
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