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

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Chemoinformaics analysis of Coumurrayin


Physiochemical Properties
Molecular Weight 274.316 nRot 4
Heavy Atom Molecular Weight 256.172 nRig 13
Exact Molecular Weight 274.121 nRing 2
Solubility: LogS -4.586 nHRing 1
Solubility: LogP 3.722 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 41.9303
nHD 0 BPOL 24.1337
Medicinal Chemistry Properties
QED 0.634
Synth 2.487
Natural Product Likeliness 1.614
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.011
HIA 0.013
CACO-2 -4.669
Distribution
MDCK 0.0000166
BBB 0.094
PPB 0.74721
VDSS 1.175
Metabolism
FU 0.163181
CYP1A2-inh 0.951
CYP1A2-sub 0.964
CYP2c19-inh 0.898
CYP2c19-sub 0.713
CYP2c9-inh 0.533
CYP2c9-sub 0.893
CYP2d6-inh 0.563
CYP2d6-sub 0.878
CYP3a4-inh 0.437
CYP3a4-sub 0.293
Excretion
CL 12.516
T12 0.518
Toxicity
hERG 0.011
Ames 0.111
ROA 0.174
SkinSen 0.311
Carcinogencity 0.626
EI 0.065
Respiratory 0.805
NR-Aromatase 0.734
Antiviral Prediction
Antiviral Yes
Prediction 0.680947
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