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

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Chemoinformaics analysis of 3-Hydroxycoumarin


Physiochemical Properties
Molecular Weight 162.144 nRot 0
Heavy Atom Molecular Weight 156.096 nRig 12
Exact Molecular Weight 162.032 nRing 2
Solubility: LogS -2.066 nHRing 1
Solubility: LogP 1.542 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 21.4368
nHD 1 BPOL 8.62324
Medicinal Chemistry Properties
QED 0.597
Synth 1.955
Natural Product Likeliness 0.501
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.505
HIA 0.006
CACO-2 -4.684
Distribution
MDCK 0.0000216
BBB 0.141
PPB 0.89267
VDSS 0.441
Metabolism
FU 0.11762
CYP1A2-inh 0.962
CYP1A2-sub 0.388
CYP2c19-inh 0.319
CYP2c19-sub 0.083
CYP2c9-inh 0.17
CYP2c9-sub 0.866
CYP2d6-inh 0.114
CYP2d6-sub 0.647
CYP3a4-inh 0.042
CYP3a4-sub 0.166
Excretion
CL 6.408
T12 0.799
Toxicity
hERG 0.047
Ames 0.035
ROA 0.276
SkinSen 0.445
Carcinogencity 0.704
EI 0.988
Respiratory 0.333
NR-Aromatase 0.064
Antiviral Prediction
Antiviral No
Prediction 0.754517
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