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

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Chemoinformaics analysis of 4-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 -2.18 nHRing 1
Solubility: LogP 1.41 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 1.903
Natural Product Likeliness 0.556
NR-PPAR-gamma 0.198
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.961
HIA 0.007
CACO-2 -4.723
Distribution
MDCK 0.0000176
BBB 0.123
PPB 0.87708
VDSS 0.525
Metabolism
FU 0.164783
CYP1A2-inh 0.95
CYP1A2-sub 0.908
CYP2c19-inh 0.212
CYP2c19-sub 0.072
CYP2c9-inh 0.073
CYP2c9-sub 0.818
CYP2d6-inh 0.197
CYP2d6-sub 0.726
CYP3a4-inh 0.049
CYP3a4-sub 0.204
Excretion
CL 12.507
T12 0.83
Toxicity
hERG 0.089
Ames 0.116
ROA 0.404
SkinSen 0.534
Carcinogencity 0.786
EI 0.991
Respiratory 0.433
NR-Aromatase 0.055
Antiviral Prediction
Antiviral No
Prediction 0.74857
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A database of all the medicinal plants having PAN India presence.
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