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

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Chemoinformaics analysis of Cordifolide A


Physiochemical Properties
Molecular Weight 598.667 nRot 7
Heavy Atom Molecular Weight 560.363 nRig 32
Exact Molecular Weight 598.208 nRing 6
Solubility: LogS -2.654 nHRing 4
Solubility: LogP 0.611 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 79 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 3
No. of Carbon atom 28 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 12 No. of Arom Bond 5
nHA 13 APOL 84.6221
nHD 5 BPOL 50.9979
Medicinal Chemistry Properties
QED 0.213
Synth 5.633
Natural Product Likeliness 2.814
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.249
Pgp-sub 0.987
HIA 0.79
CACO-2 -5.791
Distribution
MDCK 0.0000716
BBB 0.086
PPB 0.726134
VDSS 0.647
Metabolism
FU 0.327478
CYP1A2-inh 0.002
CYP1A2-sub 0.087
CYP2c19-inh 0.005
CYP2c19-sub 0.335
CYP2c9-inh 0.003
CYP2c9-sub 0.084
CYP2d6-inh 0.001
CYP2d6-sub 0.129
CYP3a4-inh 0.084
CYP3a4-sub 0.218
Excretion
CL 1.934
T12 0.106
Toxicity
hERG 0.011
Ames 0.087
ROA 0.933
SkinSen 0.016
Carcinogencity 0.545
EI 0.005
Respiratory 0.849
NR-Aromatase 0.811
Antiviral Prediction
Antiviral Yes
Prediction 0.752703
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