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

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Chemoinformaics analysis of Canescin A


Physiochemical Properties
Molecular Weight 306.27 nRot 2
Heavy Atom Molecular Weight 292.158 nRig 18
Exact Molecular Weight 306.074 nRing 3
Solubility: LogS -3 nHRing 2
Solubility: LogP 1.718 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 39.9991
nHD 2 BPOL 20.9889
Medicinal Chemistry Properties
QED 0.81
Synth 3.846
Natural Product Likeliness 2.092
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0.295
HIA 0.019
CACO-2 -4.902
Distribution
MDCK 0.0000218
BBB 0.065
PPB 0.828643
VDSS 0.75
Metabolism
FU 0.187993
CYP1A2-inh 0.311
CYP1A2-sub 0.89
CYP2c19-inh 0.023
CYP2c19-sub 0.23
CYP2c9-inh 0.336
CYP2c9-sub 0.902
CYP2d6-inh 0.01
CYP2d6-sub 0.253
CYP3a4-inh 0.114
CYP3a4-sub 0.241
Excretion
CL 4.409
T12 0.265
Toxicity
hERG 0.057
Ames 0.043
ROA 0.587
SkinSen 0.799
Carcinogencity 0.327
EI 0.37
Respiratory 0.869
NR-Aromatase 0.569
Antiviral Prediction
Antiviral Yes
Prediction 0.795377
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