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

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Chemoinformaics analysis of  Matricin


Physiochemical Properties
Molecular Weight 306.358 nRot 1
Heavy Atom Molecular Weight 284.182 nRig 17
Exact Molecular Weight 306.147 nRing 3
Solubility: LogS -1.918 nHRing 1
Solubility: LogP 1.719 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 47.0694
nHD 1 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.747
Synth 4.757
Natural Product Likeliness 3.205
NR-PPAR-gamma 0.113
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.902
Pgp-sub 0.005
HIA 0.202
CACO-2 -4.645
Distribution
MDCK 0.000035
BBB 0.984
PPB 0.36188
VDSS 0.9
Metabolism
FU 0.585676
CYP1A2-inh 0.027
CYP1A2-sub 0.08
CYP2c19-inh 0.023
CYP2c19-sub 0.754
CYP2c9-inh 0.005
CYP2c9-sub 0.068
CYP2d6-inh 0.007
CYP2d6-sub 0.079
CYP3a4-inh 0.445
CYP3a4-sub 0.539
Excretion
CL 8.805
T12 0.339
Toxicity
hERG 0.014
Ames 0.01
ROA 0.619
SkinSen 0.119
Carcinogencity 0.213
EI 0.02
Respiratory 0.844
NR-Aromatase 0.066
Antiviral Prediction
Antiviral Yes
Prediction 0.798412
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