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

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Chemoinformaics analysis of Muningin


Physiochemical Properties
Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.739 nHRing 1
Solubility: LogP 2.531 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.772
Synth 2.383
Natural Product Likeliness 1.348
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.015
Pgp-sub 0.371
HIA 0.011
CACO-2 -4.757
Distribution
MDCK 0.0000167
BBB 0.017
PPB 0.941547
VDSS 0.511
Metabolism
FU 0.0806737
CYP1A2-inh 0.881
CYP1A2-sub 0.923
CYP2c19-inh 0.761
CYP2c19-sub 0.066
CYP2c9-inh 0.788
CYP2c9-sub 0.9
CYP2d6-inh 0.656
CYP2d6-sub 0.774
CYP3a4-inh 0.553
CYP3a4-sub 0.212
Excretion
CL 4.582
T12 0.858
Toxicity
hERG 0.089
Ames 0.074
ROA 0.403
SkinSen 0.778
Carcinogencity 0.193
EI 0.899
Respiratory 0.073
NR-Aromatase 0.828
Antiviral Prediction
Antiviral Yes
Prediction 0.778101
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