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

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Chemoinformaics analysis of Lamiidoside


Physiochemical Properties
Molecular Weight 568.528 nRot 7
Heavy Atom Molecular Weight 536.272 nRig 25
Exact Molecular Weight 568.179 nRing 4
Solubility: LogS -2.681 nHRing 2
Solubility: LogP 0.609 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 75.9854
nHD 7 BPOL 42.5186
Medicinal Chemistry Properties
QED 0.14
Synth 5.018
Natural Product Likeliness 2.417
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.018
Pgp-sub 0.882
HIA 0.95
CACO-2 -6.36
Distribution
MDCK 0.0000983
BBB 0.138
PPB 0.551568
VDSS 0.362
Metabolism
FU 0.30224
CYP1A2-inh 0.023
CYP1A2-sub 0.081
CYP2c19-inh 0.024
CYP2c19-sub 0.068
CYP2c9-inh 0.01
CYP2c9-sub 0.129
CYP2d6-inh 0.005
CYP2d6-sub 0.106
CYP3a4-inh 0.033
CYP3a4-sub 0.07
Excretion
CL 1.36
T12 0.763
Toxicity
hERG 0.071
Ames 0.056
ROA 0.087
SkinSen 0.47
Carcinogencity 0.633
EI 0.017
Respiratory 0.212
NR-Aromatase 0.382
Antiviral Prediction
Antiviral Yes
Prediction 0.797861
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