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

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Chemoinformaics analysis of Glomeratose A


Physiochemical Properties
Molecular Weight 562.521 nRot 11
Heavy Atom Molecular Weight 528.249 nRig 19
Exact Molecular Weight 562.19 nRing 3
Solubility: LogS -1.826 nHRing 2
Solubility: LogP -0.783 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 15 No. of Arom Bond 6
nHA 15 APOL 74.781
nHD 7 BPOL 47.129
Medicinal Chemistry Properties
QED 0.105
Synth 4.612
Natural Product Likeliness 1.582
NR-PPAR-gamma 0.128
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.997
HIA 0.892
CACO-2 -6.279
Distribution
MDCK 0.000102539
BBB 0.196
PPB 0.290966
VDSS 0.359
Metabolism
FU 0.279075
CYP1A2-inh 0.012
CYP1A2-sub 0.81
CYP2c19-inh 0.007
CYP2c19-sub 0.501
CYP2c9-inh 0
CYP2c9-sub 0.089
CYP2d6-inh 0.002
CYP2d6-sub 0.153
CYP3a4-inh 0.01
CYP3a4-sub 0.027
Excretion
CL 2.487
T12 0.79
Toxicity
hERG 0.305
Ames 0.115
ROA 0.004
SkinSen 0.415
Carcinogencity 0.024
EI 0.015
Respiratory 0.004
NR-Aromatase 0.806
Antiviral Prediction
Antiviral Yes
Prediction 0.755059
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