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

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Chemoinformaics analysis of Lignandiglucoside


Physiochemical Properties
Molecular Weight 686.704 nRot 15
Heavy Atom Molecular Weight 640.336 nRig 24
Exact Molecular Weight 686.279 nRing 4
Solubility: LogS -1.51 nHRing 2
Solubility: LogP -1.843 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 48 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 16 APOL 96.9445
nHD 10 BPOL 56.5635
Medicinal Chemistry Properties
QED 0.095
Synth 4.901
Natural Product Likeliness 0.999
NR-PPAR-gamma 0.07
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.844
HIA 0.997
CACO-2 -6.369
Distribution
MDCK 0.000186385
BBB 0.326
PPB 0.624224
VDSS 0.299
Metabolism
FU 0.224626
CYP1A2-inh 0.001
CYP1A2-sub 0.053
CYP2c19-inh 0.004
CYP2c19-sub 0.504
CYP2c9-inh 0
CYP2c9-sub 0.326
CYP2d6-inh 0.003
CYP2d6-sub 0.245
CYP3a4-inh 0.005
CYP3a4-sub 0.021
Excretion
CL 1.256
T12 0.581
Toxicity
hERG 0.104
Ames 0.127
ROA 0.046
SkinSen 0.021
Carcinogencity 0.045
EI 0.005
Respiratory 0.008
NR-Aromatase 0.853
Antiviral Prediction
Antiviral Yes
Prediction 0.886447
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