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

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Chemoinformaics analysis of 6-Methylcoumarin


Physiochemical Properties
Molecular Weight 160.172 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 12
Exact Molecular Weight 160.052 nRing 2
Solubility: LogS -2.52 nHRing 1
Solubility: LogP 2.105 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 2 APOL 23.6383
nHD 0 BPOL 10.6297
Medicinal Chemistry Properties
QED 0.552
Synth 1.777
Natural Product Likeliness -0.037
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.986
HIA 0.004
CACO-2 -4.637
Distribution
MDCK 0.0000188
BBB 0.136
PPB 0.898329
VDSS 0.636
Metabolism
FU 0.0946214
CYP1A2-inh 0.979
CYP1A2-sub 0.94
CYP2c19-inh 0.555
CYP2c19-sub 0.166
CYP2c9-inh 0.129
CYP2c9-sub 0.806
CYP2d6-inh 0.468
CYP2d6-sub 0.884
CYP3a4-inh 0.225
CYP3a4-sub 0.419
Excretion
CL 10.971
T12 0.665
Toxicity
hERG 0.177
Ames 0.175
ROA 0.233
SkinSen 0.216
Carcinogencity 0.898
EI 0.989
Respiratory 0.06
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.738556
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