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

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Chemoinformaics analysis of excavacoumarin B


Physiochemical Properties
Molecular Weight 340.331 nRot 6
Heavy Atom Molecular Weight 324.203 nRig 19
Exact Molecular Weight 340.095 nRing 3
Solubility: LogS -3.351 nHRing 2
Solubility: LogP 2.379 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 47.2107
nHD 0 BPOL 23.8633
Medicinal Chemistry Properties
QED 0.548
Synth 3.047
Natural Product Likeliness 0.196
NR-PPAR-gamma 0.964
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.699
Distribution
MDCK 0.0000173
BBB 0.006
PPB 0.955512
VDSS 0.432
Metabolism
FU 0.0243452
CYP1A2-inh 0.874
CYP1A2-sub 0.586
CYP2c19-inh 0.588
CYP2c19-sub 0.059
CYP2c9-inh 0.787
CYP2c9-sub 0.777
CYP2d6-inh 0.094
CYP2d6-sub 0.837
CYP3a4-inh 0.207
CYP3a4-sub 0.26
Excretion
CL 12.528
T12 0.747
Toxicity
hERG 0.019
Ames 0.08
ROA 0.608
SkinSen 0.215
Carcinogencity 0.893
EI 0.013
Respiratory 0.226
NR-Aromatase 0.331
Antiviral Prediction
Antiviral Yes
Prediction 0.765139
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