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

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Chemoinformaics analysis of Querspicatin A


Physiochemical Properties
Molecular Weight 618.855 nRot 4
Heavy Atom Molecular Weight 564.423 nRig 35
Exact Molecular Weight 618.392 nRing 6
Solubility: LogS -4.754 nHRing 0
Solubility: LogP 6.99 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 105.949
nHD 3 BPOL 57.6452
Medicinal Chemistry Properties
QED 0.137
Synth 5.29
Natural Product Likeliness 2.376
NR-PPAR-gamma 0.173
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.972
Pgp-sub 0.018
HIA 0.007
CACO-2 -5.132
Distribution
MDCK 0.0000245
BBB 0.949
PPB 0.988935
VDSS 0.471
Metabolism
FU 0.0468816
CYP1A2-inh 0.079
CYP1A2-sub 0.311
CYP2c19-inh 0.585
CYP2c19-sub 0.592
CYP2c9-inh 0.682
CYP2c9-sub 0.726
CYP2d6-inh 0.706
CYP2d6-sub 0.382
CYP3a4-inh 0.788
CYP3a4-sub 0.777
Excretion
CL 11.428
T12 0.254
Toxicity
hERG 0.668
Ames 0.007
ROA 0.115
SkinSen 0.586
Carcinogencity 0.533
EI 0.053
Respiratory 0.95
NR-Aromatase 0.911
Antiviral Prediction
Antiviral Yes
Prediction 0.82248
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