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

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Chemoinformaics analysis of praecansone B


Physiochemical Properties
Molecular Weight 366.413 nRot 5
Heavy Atom Molecular Weight 344.237 nRig 19
Exact Molecular Weight 366.147 nRing 3
Solubility: LogS -4.764 nHRing 1
Solubility: LogP 3.845 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 55.4194
nHD 1 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.562
Synth 2.675
Natural Product Likeliness 1.431
NR-PPAR-gamma 0.79
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0
HIA 0.006
CACO-2 -4.639
Distribution
MDCK 0.0000202
BBB 0.411
PPB 0.965012
VDSS 0.744
Metabolism
FU 0.0269816
CYP1A2-inh 0.863
CYP1A2-sub 0.789
CYP2c19-inh 0.958
CYP2c19-sub 0.695
CYP2c9-inh 0.94
CYP2c9-sub 0.851
CYP2d6-inh 0.862
CYP2d6-sub 0.307
CYP3a4-inh 0.924
CYP3a4-sub 0.415
Excretion
CL 4.741
T12 0.198
Toxicity
hERG 0.061
Ames 0.102
ROA 0.937
SkinSen 0.178
Carcinogencity 0.784
EI 0.191
Respiratory 0.966
NR-Aromatase 0.685
Antiviral Prediction
Antiviral Yes
Prediction 0.591508
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