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

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Chemoinformaics analysis of Pratenol A


Physiochemical Properties
Molecular Weight 260.245 nRot 1
Heavy Atom Molecular Weight 248.149 nRig 17
Exact Molecular Weight 260.068 nRing 3
Solubility: LogS -2.292 nHRing 2
Solubility: LogP 1.633 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 35.3915
nHD 2 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.746
Synth 3.838
Natural Product Likeliness 2.305
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.018
CACO-2 -4.738
Distribution
MDCK 0.0000206
BBB 0.652
PPB 0.582133
VDSS 1.267
Metabolism
FU 0.370256
CYP1A2-inh 0.751
CYP1A2-sub 0.404
CYP2c19-inh 0.749
CYP2c19-sub 0.258
CYP2c9-inh 0.658
CYP2c9-sub 0.543
CYP2d6-inh 0.63
CYP2d6-sub 0.317
CYP3a4-inh 0.355
CYP3a4-sub 0.462
Excretion
CL 7.995
T12 0.916
Toxicity
hERG 0.028
Ames 0.552
ROA 0.592
SkinSen 0.874
Carcinogencity 0.707
EI 0.027
Respiratory 0.474
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.587956
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