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

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Chemoinformaics analysis of Metasequirin B


Physiochemical Properties
Molecular Weight 332.308 nRot 0
Heavy Atom Molecular Weight 316.18 nRig 21
Exact Molecular Weight 332.09 nRing 4
Solubility: LogS -3.405 nHRing 1
Solubility: LogP 0.554 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 44.6727
nHD 6 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.398
Synth 4.196
Natural Product Likeliness 1.392
NR-PPAR-gamma 0.077
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.196
HIA 0.429
CACO-2 -5.716
Distribution
MDCK 0.00000476
BBB 0.086
PPB 0.838049
VDSS 0.647
Metabolism
FU 0.152988
CYP1A2-inh 0.117
CYP1A2-sub 0.082
CYP2c19-inh 0.023
CYP2c19-sub 0.052
CYP2c9-inh 0.091
CYP2c9-sub 0.268
CYP2d6-inh 0.058
CYP2d6-sub 0.184
CYP3a4-inh 0.089
CYP3a4-sub 0.065
Excretion
CL 13.536
T12 0.79
Toxicity
hERG 0.144
Ames 0.63
ROA 0.055
SkinSen 0.95
Carcinogencity 0.047
EI 0.887
Respiratory 0.192
NR-Aromatase 0.805
Antiviral Prediction
Antiviral Yes
Prediction 0.762274
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