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

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Chemoinformaics analysis of Colladonin


Physiochemical Properties
Molecular Weight 382.5 nRot 3
Heavy Atom Molecular Weight 352.26 nRig 24
Exact Molecular Weight 382.214 nRing 4
Solubility: LogS -4.959 nHRing 1
Solubility: LogP 4.618 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 63.2918
nHD 1 BPOL 34.4362
Medicinal Chemistry Properties
QED 0.603
Synth 3.874
Natural Product Likeliness 2.143
NR-PPAR-gamma 0.099
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.994
Pgp-sub 0.205
HIA 0.004
CACO-2 -4.768
Distribution
MDCK 0.0000191
BBB 0.191
PPB 0.955719
VDSS 1.278
Metabolism
FU 0.0318852
CYP1A2-inh 0.221
CYP1A2-sub 0.685
CYP2c19-inh 0.222
CYP2c19-sub 0.412
CYP2c9-inh 0.401
CYP2c9-sub 0.864
CYP2d6-inh 0.336
CYP2d6-sub 0.906
CYP3a4-inh 0.165
CYP3a4-sub 0.313
Excretion
CL 11.708
T12 0.05
Toxicity
hERG 0.041
Ames 0.012
ROA 0.605
SkinSen 0.109
Carcinogencity 0.152
EI 0.147
Respiratory 0.956
NR-Aromatase 0.302
Antiviral Prediction
Antiviral Yes
Prediction 0.693966
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