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

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Chemoinformaics analysis of Querglanin


Physiochemical Properties
Molecular Weight 480.466 nRot 6
Heavy Atom Molecular Weight 452.242 nRig 19
Exact Molecular Weight 480.163 nRing 3
Solubility: LogS -3.116 nHRing 1
Solubility: LogP 2.031 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 65.9022
nHD 7 BPOL 34.1658
Medicinal Chemistry Properties
QED 0.231
Synth 3.993
Natural Product Likeliness 1.479
NR-PPAR-gamma 0.504
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.043
Pgp-sub 0.541
HIA 0.146
CACO-2 -6.303
Distribution
MDCK 0.0000118
BBB 0.025
PPB 0.986349
VDSS 0.433
Metabolism
FU 0.0183005
CYP1A2-inh 0.343
CYP1A2-sub 0.08
CYP2c19-inh 0.032
CYP2c19-sub 0.057
CYP2c9-inh 0.162
CYP2c9-sub 0.152
CYP2d6-inh 0.444
CYP2d6-sub 0.168
CYP3a4-inh 0.056
CYP3a4-sub 0.063
Excretion
CL 8.151
T12 0.929
Toxicity
hERG 0.067
Ames 0.509
ROA 0.022
SkinSen 0.946
Carcinogencity 0.089
EI 0.898
Respiratory 0.027
NR-Aromatase 0.735
Antiviral Prediction
Antiviral Yes
Prediction 0.897309
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