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

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Chemoinformaics analysis of maritimetin


Physiochemical Properties
Molecular Weight 286.239 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 18
Exact Molecular Weight 286.048 nRing 3
Solubility: LogS -3.354 nHRing 1
Solubility: LogP 1.908 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 36.5299
nHD 4 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.472
Synth 2.536
Natural Product Likeliness 0.713
NR-PPAR-gamma 0.929
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.015
CACO-2 -5.174
Distribution
MDCK 0.0000182
BBB 0.029
PPB 0.992944
VDSS 0.462
Metabolism
FU 0.0175046
CYP1A2-inh 0.862
CYP1A2-sub 0.073
CYP2c19-inh 0.076
CYP2c19-sub 0.049
CYP2c9-inh 0.601
CYP2c9-sub 0.217
CYP2d6-inh 0.112
CYP2d6-sub 0.186
CYP3a4-inh 0.264
CYP3a4-sub 0.168
Excretion
CL 9.48
T12 0.924
Toxicity
hERG 0.012
Ames 0.83
ROA 0.878
SkinSen 0.941
Carcinogencity 0.714
EI 0.936
Respiratory 0.126
NR-Aromatase 0.832
Antiviral Prediction
Antiviral Yes
Prediction 0.800206
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A database of all the medicinal plants having PAN India presence.
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